tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone

C108H121NO30 — CID 167575948

IUPACtert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone
SMILESC=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1.CC(=O)c1cccc(O)c1.COc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1OC.COc1ccc(C=O)cc1OC.COc1ccc(CCC(=O)c2cccc(O)c2)cc1OC.COc1ccc(CCC(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C34H41NO11.C23H28O6.C17H18O4.C17H16O4.C9H10O3.C8H8O2/c1-6-30(38)45-21-34(2,3)31(39)32(40)35-17-8-7-12-25(35)33(41)46-26(23-10-9-11-24(19-23)44-20-29(36)37)15-13-22-14-16-27(42-4)28(18-22)43-5;1-23(2,3)29-22(25)15-28-18-8-6-7-17(14-18)19(24)11-9-16-10-12-20(26-4)21(13-16)27-5;2*1-20-16-9-7-12(10-17(16)21-2)6-8-15(19)13-4-3-5-14(18)11-13;1-11-8-4-3-7(6-10)5-9(8)12-2;1-6(9)7-3-2-4-8(10)5-7/h6,9-11,14,16,18-19,25-26H,1,7-8,12-13,15,17,20-21H2,2-5H3,(H,36,37);6-8,10,12-14H,9,11,15H2,1-5H3;3-5,7,9-11,18H,6,8H2,1-2H3;3-11,18H,1-2H3;3-6H,1-2H3;2-5,10H,1H3/b;;;8-6+;;/t25-,26+;;;;;/m0...../s1
InChIKeyGNLOVWKNVCFGME-QUJONLSXSA-N
MW1913.13 g/mol
LogP17.97
Rot. Bonds40

About tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone

tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone (PubChem CID 167575948) has the molecular formula C108H121NO30 and a molecular weight of 1913.13 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone
PubChem CID167575948
Molecular FormulaC108H121NO30
Molecular Weight1913.13 g/mol
Exact Mass1911.80
IUPAC Nametert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone
SMILESC=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1.CC(=O)c1cccc(O)c1.COc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1OC.COc1ccc(C=O)cc1OC.COc1ccc(CCC(=O)c2cccc(O)c2)cc1OC.COc1ccc(CCC(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C34H41NO11.C23H28O6.C17H18O4.C17H16O4.C9H10O3.C8H8O2/c1-6-30(38)45-21-34(2,3)31(39)32(40)35-17-8-7-12-25(35)33(41)46-26(23-10-9-11-24(19-23)44-20-29(36)37)15-13-22-14-16-27(42-4)28(18-22)43-5;1-23(2,3)29-22(25)15-28-18-8-6-7-17(14-18)19(24)11-9-16-10-12-20(26-4)21(13-16)27-5;2*1-20-16-9-7-12(10-17(16)21-2)6-8-15(19)13-4-3-5-14(18)11-13;1-11-8-4-3-7(6-10)5-9(8)12-2;1-6(9)7-3-2-4-8(10)5-7/h6,9-11,14,16,18-19,25-26H,1,7-8,12-13,15,17,20-21H2,2-5H3,(H,36,37);6-8,10,12-14H,9,11,15H2,1-5H3;3-5,7,9-11,18H,6,8H2,1-2H3;3-11,18H,1-2H3;3-6H,1-2H3;2-5,10H,1H3/b;;;8-6+;;/t25-,26+;;;;;/m0...../s1
InChIKeyGNLOVWKNVCFGME-QUJONLSXSA-N
XLogP17.97
TPSA410.38 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds40
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.13
LogP ≤ 517.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone with MolForge

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Related Compounds

2-[2-(2-aminoethoxy)ethoxy]ethanamine;tert-butyl 2-bromoacetate;tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-5-fluorophenoxy]acetate;tert-butyl 2-[3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-fluorophenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-5-fluorophenoxy]acetic acid;(E)-3-(3,4-dimethoxyphenyl)-1-(3-fluoro-5-hydroxyphenyl)prop-2-en-1-one;1-(3-fluoro-5-hydroxyphenyl)ethanone
CID 158142605
[(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
CID 158132980
2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 146352436
2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(2-fluoro-3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(2-fluoro-3,4-dimethoxyphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
CID 159772199
2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)-4-methylpiperazine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 146315590
2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid
CID 156719035
2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 71612229
[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate
CID 162671100
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
CID 175285510
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate
CID 156719015
2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 24858428
5-[3-[(1R)-3-(3,4-dihydroxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenyl]-4-oxopentanoic acid
CID 157262467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone?
The IUPAC name of tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone (CID 167575948) is tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone?
The canonical SMILES for tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1.CC(=O)c1cccc(O)c1.COc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1OC.COc1ccc(C=O)cc1OC.COc1ccc(CCC(=O)c2cccc(O)c2)cc1OC.COc1ccc(CCC(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC.
What is the InChIKey of tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone?
The InChIKey is GNLOVWKNVCFGME-QUJONLSXSA-N. The full InChI is InChI=1S/C34H41NO11.C23H28O6.C17H18O4.C17H16O4.C9H10O3.C8H8O2/c1-6-30(38)45-21-34(2,3)31(39)32(40)35-17-8-7-12-25(35)33(41)46-26(23-10-9-11-24(19-23)44-20-29(36)37)15-13-22-14-16-27(42-4)28(18-22)43-5;1-23(2,3)29-22(25)15-28-18-8-6-7-17(14-18)19(24)11-9-16-10-12-20(26-4)21(13-16)27-5;2*1-20-16-9-7-12(10-17(16)21-2)6-8-15(19)13-4-3-5-14(18)11-13;1-11-8-4-3-7(6-10)5-9(8)12-2;1-6(9)7-3-2-4-8(10)5-7/h6,9-11,14,16,18-19,25-26H,1,7-8,12-13,15,17,20-21H2,2-5H3,(H,36,37);6-8,10,12-14H,9,11,15H2,1-5H3;3-5,7,9-11,18H,6,8H2,1-2H3;3-11,18H,1-2H3;3-6H,1-2H3;2-5,10H,1H3/b;;;8-6+;;/t25-,26+;;;;;/m0...../s1.
What are the key properties of tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone?
tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone has a molecular weight of 1913.13 g/mol, XLogP of 17.97, 40 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate;3,4-dimethoxybenzaldehyde;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one;(E)-3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;1-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 167575948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).