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

C28H31NO6 — CID 66774386

IUPAC2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCCc2ccccc2OC)Cc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C28H31NO6/c1-33-24-16-23(17-25(18-24)34-2)28(32)29(14-6-8-22-7-4-5-9-26(22)35-3)19-21-12-10-20(11-13-21)15-27(30)31/h4-5,7,9-13,16-18H,6,8,14-15,19H2,1-3H3,(H,30,31)
InChIKeyRNMIRZWYLWFZPV-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.61
Rot. Bonds12

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

2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid (PubChem CID 66774386) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid
PubChem CID66774386
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCCc2ccccc2OC)Cc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C28H31NO6/c1-33-24-16-23(17-25(18-24)34-2)28(32)29(14-6-8-22-7-4-5-9-26(22)35-3)19-21-12-10-20(11-13-21)15-27(30)31/h4-5,7,9-13,16-18H,6,8,14-15,19H2,1-3H3,(H,30,31)
InChIKeyRNMIRZWYLWFZPV-UHFFFAOYSA-N
XLogP4.61
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66773977
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775190
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
N-(3-aminopropyl)-N-benzyl-3,5-dimethoxybenzamide;hydrochloride
CID 120649276
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
N-[2-(2-methoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 42773961
2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
CID 66775227
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775114
3,5-dimethoxy-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 8700024
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid
CID 66775363

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid (CID 66774386) is 2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid is COc1cc(OC)cc(C(=O)N(CCCc2ccccc2OC)Cc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid?
The InChIKey is RNMIRZWYLWFZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-33-24-16-23(17-25(18-24)34-2)28(32)29(14-6-8-22-7-4-5-9-26(22)35-3)19-21-12-10-20(11-13-21)15-27(30)31/h4-5,7,9-13,16-18H,6,8,14-15,19H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid?
2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid has a molecular weight of 477.56 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 66774386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).