3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid

C30H37NO3 — CID 67159736

IUPAC3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid
SMILESCc1c(C(=O)O)ccc(OCc2ccccc2)c1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C30H37NO3/c1-21(2)31(22(3)4)19-18-27(25-14-10-7-11-15-25)29-23(5)26(30(32)33)16-17-28(29)34-20-24-12-8-6-9-13-24/h6-17,21-22,27H,18-20H2,1-5H3,(H,32,33)/t27-/m1/s1
InChIKeyKDGDFZOGXQUKRL-HHHXNRCGSA-N
MW459.63 g/mol
LogP6.91
Rot. Bonds11

About 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid

3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid (PubChem CID 67159736) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid
PubChem CID67159736
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid
SMILESCc1c(C(=O)O)ccc(OCc2ccccc2)c1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C30H37NO3/c1-21(2)31(22(3)4)19-18-27(25-14-10-7-11-15-25)29-23(5)26(30(32)33)16-17-28(29)34-20-24-12-8-6-9-13-24/h6-17,21-22,27H,18-20H2,1-5H3,(H,32,33)/t27-/m1/s1
InChIKeyKDGDFZOGXQUKRL-HHHXNRCGSA-N
XLogP6.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid
CID 141036227
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 15434420
but-2-enedioic acid;[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 71258122
(3R)-3-(5-ethyl-2-phenylmethoxyphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 142644338
2-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol
CID 18357281
(1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol
CID 57000314
1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone
CID 159180962
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 66574889
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
(E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid
CID 69344036
sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide
CID 161118759
5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid
CID 139749479

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid?
The IUPAC name of 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid (CID 67159736) is 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid?
The canonical SMILES for 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid is Cc1c(C(=O)O)ccc(OCc2ccccc2)c1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid?
The InChIKey is KDGDFZOGXQUKRL-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H37NO3/c1-21(2)31(22(3)4)19-18-27(25-14-10-7-11-15-25)29-23(5)26(30(32)33)16-17-28(29)34-20-24-12-8-6-9-13-24/h6-17,21-22,27H,18-20H2,1-5H3,(H,32,33)/t27-/m1/s1.
What are the key properties of 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid?
3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid has a molecular weight of 459.63 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 67159736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).