[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate

C33H41NO5 — CID 142655408

IUPAC[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate
SMILESCc1c(O)ccc(OC(=O)c2ccc(OC(=O)C(C)C)cc2)c1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C33H41NO5/c1-21(2)32(36)38-27-15-13-26(14-16-27)33(37)39-30-18-17-29(35)24(7)31(30)28(25-11-9-8-10-12-25)19-20-34(22(3)4)23(5)6/h8-18,21-23,28,35H,19-20H2,1-7H3/t28-/m1/s1
InChIKeyJVPPGFCMGNJWJJ-MUUNZHRXSA-N
MW531.69 g/mol
LogP7.12
Rot. Bonds11

About [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate

[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate (PubChem CID 142655408) has the molecular formula C33H41NO5 and a molecular weight of 531.69 g/mol. Its IUPAC name is [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate.

Molecular Properties

Compound Name[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate
PubChem CID142655408
Molecular FormulaC33H41NO5
Molecular Weight531.69 g/mol
Exact Mass531.30
IUPAC Name[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate
SMILESCc1c(O)ccc(OC(=O)c2ccc(OC(=O)C(C)C)cc2)c1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C33H41NO5/c1-21(2)32(36)38-27-15-13-26(14-16-27)33(37)39-30-18-17-29(35)24(7)31(30)28(25-11-9-8-10-12-25)19-20-34(22(3)4)23(5)6/h8-18,21-23,28,35H,19-20H2,1-7H3/t28-/m1/s1
InChIKeyJVPPGFCMGNJWJJ-MUUNZHRXSA-N
XLogP7.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate
CID 142655415
[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] heptanoate;hydrochloride
CID 142655418
[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
CID 159684512
[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane
CID 143591064
1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
CID 78147201
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid
CID 53258708
3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid
CID 67159736
but-2-enedioic acid;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
CID 67240666
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-ethylphenol
CID 22677023
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid
CID 157314540
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate
CID 69343214

Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate?
The IUPAC name of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate (CID 142655408) is [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate.
What is the SMILES notation for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate?
The canonical SMILES for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate is Cc1c(O)ccc(OC(=O)c2ccc(OC(=O)C(C)C)cc2)c1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate?
The InChIKey is JVPPGFCMGNJWJJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H41NO5/c1-21(2)32(36)38-27-15-13-26(14-16-27)33(37)39-30-18-17-29(35)24(7)31(30)28(25-11-9-8-10-12-25)19-20-34(22(3)4)23(5)6/h8-18,21-23,28,35H,19-20H2,1-7H3/t28-/m1/s1.
What are the key properties of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate?
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate has a molecular weight of 531.69 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate is sourced from PubChem (CID 142655408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).