2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid

C30H35NO7 — CID 66775318

IUPAC2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)ccc1OCC(=O)O
InChIInChI=1S/C30H35NO7/c1-5-37-28-16-23(13-14-25(28)38-20-29(32)33)19-31(15-9-12-22-10-7-6-8-11-22)30(34)24-17-26(35-3)21(2)27(18-24)36-4/h6-8,10-11,13-14,16-18H,5,9,12,15,19-20H2,1-4H3,(H,32,33)
InChIKeyHMPKJXZFLPBFFW-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.15
Rot. Bonds14

About 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid

2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 66775318) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid
PubChem CID66775318
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)ccc1OCC(=O)O
InChIInChI=1S/C30H35NO7/c1-5-37-28-16-23(13-14-25(28)38-20-29(32)33)19-31(15-9-12-22-10-7-6-8-11-22)30(34)24-17-26(35-3)21(2)27(18-24)36-4/h6-8,10-11,13-14,16-18H,5,9,12,15,19-20H2,1-4H3,(H,32,33)
InChIKeyHMPKJXZFLPBFFW-UHFFFAOYSA-N
XLogP5.15
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775114
2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
CID 66775227
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775190
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
N,N-dibenzyl-3-ethoxy-4-methoxybenzamide
CID 55334507
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 24548570
N,N-dibenzyl-3,4-diethoxybenzamide
CID 73441726
2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid
CID 66977828
3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid
CID 131988241
2-(2-ethoxyphenoxy)-N-[(3-methoxy-4-propoxyphenyl)methyl]-N-propylacetamide
CID 55332541

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid (CID 66775318) is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is HMPKJXZFLPBFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7/c1-5-37-28-16-23(13-14-25(28)38-20-29(32)33)19-31(15-9-12-22-10-7-6-8-11-22)30(34)24-17-26(35-3)21(2)27(18-24)36-4/h6-8,10-11,13-14,16-18H,5,9,12,15,19-20H2,1-4H3,(H,32,33).
What are the key properties of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 521.61 g/mol, XLogP of 5.15, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 66775318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).