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

C29H35NO3 — CID 141036227

IUPAC3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cccc(C(=O)O)c1OCc1ccccc1)C(C)C
InChIInChI=1S/C29H35NO3/c1-21(2)30(22(3)4)19-18-25(24-14-9-6-10-15-24)26-16-11-17-27(29(31)32)28(26)33-20-23-12-7-5-8-13-23/h5-17,21-22,25H,18-20H2,1-4H3,(H,31,32)/t25-/m1/s1
InChIKeyPWHSQBNRWQCSMI-RUZDIDTESA-N
MW445.60 g/mol
LogP6.60
Rot. Bonds11

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

3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid (PubChem CID 141036227) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid
PubChem CID141036227
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cccc(C(=O)O)c1OCc1ccccc1)C(C)C
InChIInChI=1S/C29H35NO3/c1-21(2)30(22(3)4)19-18-25(24-14-9-6-10-15-24)26-16-11-17-27(29(31)32)28(26)33-20-23-12-7-5-8-13-23/h5-17,21-22,25H,18-20H2,1-4H3,(H,31,32)/t25-/m1/s1
InChIKeyPWHSQBNRWQCSMI-RUZDIDTESA-N
XLogP6.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.60
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-methyl-4-phenylmethoxybenzoic acid
CID 67159736
[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
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
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
(1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol
CID 57000314
[2-[(1S)-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methanol
CID 54021285
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 66574889
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate
CID 69343214
2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 23450801

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid?
The IUPAC name of 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid (CID 141036227) is 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid is CC(C)N(CC[C@H](c1ccccc1)c1cccc(C(=O)O)c1OCc1ccccc1)C(C)C.
What is the InChIKey of 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid?
The InChIKey is PWHSQBNRWQCSMI-RUZDIDTESA-N. The full InChI is InChI=1S/C29H35NO3/c1-21(2)30(22(3)4)19-18-25(24-14-9-6-10-15-24)26-16-11-17-27(29(31)32)28(26)33-20-23-12-7-5-8-13-23/h5-17,21-22,25H,18-20H2,1-4H3,(H,31,32)/t25-/m1/s1.
What are the key properties of 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid?
3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-phenylmethoxybenzoic acid has a molecular weight of 445.60 g/mol, XLogP of 6.60, 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-phenylmethoxybenzoic acid is sourced from PubChem (CID 141036227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).