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

C27H29NO6 — CID 66775190

IUPAC2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C27H29NO6/c1-32-24-15-22(16-25(17-24)33-2)27(31)28(14-6-9-20-7-4-3-5-8-20)18-21-10-12-23(13-11-21)34-19-26(29)30/h3-5,7-8,10-13,15-17H,6,9,14,18-19H2,1-2H3,(H,29,30)
InChIKeyXRDYPWPKDWYXGF-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.44
Rot. Bonds12

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

2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid (PubChem CID 66775190) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
PubChem CID66775190
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C27H29NO6/c1-32-24-15-22(16-25(17-24)33-2)27(31)28(14-6-9-20-7-4-3-5-8-20)18-21-10-12-23(13-11-21)34-19-26(29)30/h3-5,7-8,10-13,15-17H,6,9,14,18-19H2,1-2H3,(H,29,30)
InChIKeyXRDYPWPKDWYXGF-UHFFFAOYSA-N
XLogP4.44
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.44
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-[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
N-(3-aminopropyl)-N-benzyl-3,5-dimethoxybenzamide;hydrochloride
CID 120649276
2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66774386
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid
CID 66775318
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
CID 66775046

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid (CID 66775190) is 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid is COc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(OCC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is XRDYPWPKDWYXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-32-24-15-22(16-25(17-24)33-2)27(31)28(14-6-9-20-7-4-3-5-8-20)18-21-10-12-23(13-11-21)34-19-26(29)30/h3-5,7-8,10-13,15-17H,6,9,14,18-19H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid?
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 463.53 g/mol, XLogP of 4.44, 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-phenylpropyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 66775190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).