2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid

C33H33NO5 — CID 66773977

IUPAC2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3CC(=O)O)cc2)c1
InChIInChI=1S/C33H33NO5/c1-38-29-19-28(20-30(22-29)39-2)33(37)34(18-8-11-24-9-4-3-5-10-24)23-25-14-16-26(17-15-25)31-13-7-6-12-27(31)21-32(35)36/h3-7,9-10,12-17,19-20,22H,8,11,18,21,23H2,1-2H3,(H,35,36)
InChIKeyNUDBYKANKBWSNK-UHFFFAOYSA-N
MW523.63 g/mol
LogP6.27
Rot. Bonds12

About 2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid

2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid (PubChem CID 66773977) has the molecular formula C33H33NO5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
PubChem CID66773977
Molecular FormulaC33H33NO5
Molecular Weight523.63 g/mol
Exact Mass523.24
IUPAC Name2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3CC(=O)O)cc2)c1
InChIInChI=1S/C33H33NO5/c1-38-29-19-28(20-30(22-29)39-2)33(37)34(18-8-11-24-9-4-3-5-10-24)23-25-14-16-26(17-15-25)31-13-7-6-12-27(31)21-32(35)36/h3-7,9-10,12-17,19-20,22H,8,11,18,21,23H2,1-2H3,(H,35,36)
InChIKeyNUDBYKANKBWSNK-UHFFFAOYSA-N
XLogP6.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66774386
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775190
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
N-(3-aminopropyl)-N-benzyl-3,5-dimethoxybenzamide;hydrochloride
CID 120649276
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
2-[2-[4-[[(2-chloro-4,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66775563
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66774846
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66775453
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348151

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid (CID 66773977) is 2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid is COc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3CC(=O)O)cc2)c1.
What is the InChIKey of 2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is NUDBYKANKBWSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO5/c1-38-29-19-28(20-30(22-29)39-2)33(37)34(18-8-11-24-9-4-3-5-10-24)23-25-14-16-26(17-15-25)31-13-7-6-12-27(31)21-32(35)36/h3-7,9-10,12-17,19-20,22H,8,11,18,21,23H2,1-2H3,(H,35,36).
What are the key properties of 2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 523.63 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 66773977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).