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

C126H151BrF5N3O36 — CID 158142605

About 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

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 (PubChem CID 158142605) has the molecular formula C126H151BrF5N3O36 and a molecular weight of 2458.47 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158142605
• Molecular Formula: C126H151BrF5N3O36
• Molecular Weight: 2458.47 g/mol
• Exact Mass: 2455.92
• IUPAC Name: 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
• SMILES: C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cc(F)cc(OCC(=O)O)c1.CC(=O)c1cc(O)cc(F)c1.CC(C)(C)OC(=O)CBr.COc1ccc(/C=C/C(=O)c2cc(F)cc(OCC(=O)OC(C)(C)C)c2)cc1OC.COc1ccc(/C=C/C(=O)c2cc(O)cc(F)c2)cc1OC.COc1ccc(C=O)cc1OC.COc1ccc(CCC(=O)c2cc(F)cc(OCC(=O)OC(C)(C)C)c2)cc1OC.NCCOCCOCCN
• InChI: InChI=1S/C34H40FNO11.C23H27FO6.C23H25FO6.C17H15FO4.C9H10O3.C8H7FO2.C6H11BrO2.C6H16N2O2/c1-6-30(39)46-20-34(2,3)31(40)32(41)36-14-8-7-9-25(36)33(42)47-26(12-10-21-11-13-27(43-4)28(15-21)44-5)22-16-23(35)18-24(17-22)45-19-29(37)38;2*1-23(2,3)30-22(26)14-29-18-12-16(11-17(24)13-18)19(25)8-6-15-7-9-20(27-4)21(10-15)28-5;1-21-16-6-4-11(7-17(16)22-2)3-5-15(20)12-8-13(18)10-14(19)9-12;1-11-8-4-3-7(6-10)5-9(8)12-2;1-5(10)6-2-7(9)4-8(11)3-6;1-6(2,3)9-5(8)4-7;7-1-3-9-5-6-10-4-2-8/h6,11,13,15-18,25-26H,1,7-10,12,14,19-20H2,2-5H3,(H,37,38);7,9-13H,6,8,14H2,1-5H3;6-13H,14H2,1-5H3;3-10,19H,1-2H3;3-6H,1-2H3;2-4,11H,1H3;4H2,1-3H3;1-8H2/b;;8-6+;5-3+;;;;/t25-,26+;;;;;;;/m0......./s1
• InChIKey: FUCWGCDUARMJHX-MLOPOTKKSA-N
• XLogP: 20.42
• TPSA: 522.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 50
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2458.47
LogP ≤ 5	20.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cc(F)cc(OCC(=O)O)c1.CC(=O)c1cc(O)cc(F)c1.CC(C)(C)OC(=O)CBr.COc1ccc(/C=C/C(=O)c2cc(F)cc(OCC(=O)OC(C)(C)C)c2)cc1OC.COc1ccc(/C=C/C(=O)c2cc(O)cc(F)c2)cc1OC.COc1ccc(C=O)cc1OC.COc1ccc(CCC(=O)c2cc(F)cc(OCC(=O)OC(C)(C)C)c2)cc1OC.NCCOCCOCCN.

What is the InChIKey of 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?

The InChIKey is FUCWGCDUARMJHX-MLOPOTKKSA-N. The full InChI is InChI=1S/C34H40FNO11.C23H27FO6.C23H25FO6.C17H15FO4.C9H10O3.C8H7FO2.C6H11BrO2.C6H16N2O2/c1-6-30(39)46-20-34(2,3)31(40)32(41)36-14-8-7-9-25(36)33(42)47-26(12-10-21-11-13-27(43-4)28(15-21)44-5)22-16-23(35)18-24(17-22)45-19-29(37)38;2*1-23(2,3)30-22(26)14-29-18-12-16(11-17(24)13-18)19(25)8-6-15-7-9-20(27-4)21(10-15)28-5;1-21-16-6-4-11(7-17(16)22-2)3-5-15(20)12-8-13(18)10-14(19)9-12;1-11-8-4-3-7(6-10)5-9(8)12-2;1-5(10)6-2-7(9)4-8(11)3-6;1-6(2,3)9-5(8)4-7;7-1-3-9-5-6-10-4-2-8/h6,11,13,15-18,25-26H,1,7-10,12,14,19-20H2,2-5H3,(H,37,38);7,9-13H,6,8,14H2,1-5H3;6-13H,14H2,1-5H3;3-10,19H,1-2H3;3-6H,1-2H3;2-4,11H,1H3;4H2,1-3H3;1-8H2/b;;8-6+;5-3+;;;;/t25-,26+;;;;;;;/m0......./s1.

What are the key properties of 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?

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 has a molecular weight of 2458.47 g/mol, XLogP of 20.42, 50 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158142605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).