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

C28H31NO7 — CID 66775227

IUPAC2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2cccc(OCC(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C28H31NO7/c1-33-24-16-22(17-25(34-2)27(24)35-3)28(32)29(14-8-12-20-9-5-4-6-10-20)18-21-11-7-13-23(15-21)36-19-26(30)31/h4-7,9-11,13,15-17H,8,12,14,18-19H2,1-3H3,(H,30,31)
InChIKeyIGOBFTPQKURQJW-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.45
Rot. Bonds13

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

2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid (PubChem CID 66775227) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
PubChem CID66775227
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Name2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2cccc(OCC(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C28H31NO7/c1-33-24-16-22(17-25(34-2)27(24)35-3)28(32)29(14-8-12-20-9-5-4-6-10-20)18-21-11-7-13-23(15-21)36-19-26(30)31/h4-7,9-11,13,15-17H,8,12,14,18-19H2,1-3H3,(H,30,31)
InChIKeyIGOBFTPQKURQJW-UHFFFAOYSA-N
XLogP4.45
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775114
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775190
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid
CID 66775318
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
CID 66775046
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
3,4,5-trimethoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779334
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126
methyl 5-[[4-(2-hydroxyethoxy)-3,5-dimethoxybenzoyl]-(3-phenylpropyl)amino]pentanoate
CID 138559061

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid (CID 66775227) is 2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid is COc1cc(C(=O)N(CCCc2ccccc2)Cc2cccc(OCC(=O)O)c2)cc(OC)c1OC.
What is the InChIKey of 2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is IGOBFTPQKURQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7/c1-33-24-16-22(17-25(34-2)27(24)35-3)28(32)29(14-8-12-20-9-5-4-6-10-20)18-21-11-7-13-23(15-21)36-19-26(30)31/h4-7,9-11,13,15-17H,8,12,14,18-19H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid?
2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 493.56 g/mol, XLogP of 4.45, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 66775227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).