4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid

C20H22ClNO5 — CID 22681232

IUPAC4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CCNC(=O)CCC(=O)O)c(OCc2ccccc2Cl)c1
InChIInChI=1S/C20H22ClNO5/c1-26-16-7-6-14(10-11-22-19(23)8-9-20(24)25)18(12-16)27-13-15-4-2-3-5-17(15)21/h2-7,12H,8-11,13H2,1H3,(H,22,23)(H,24,25)
InChIKeyJXUNOGDBLFZJQC-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.45
Rot. Bonds10

About 4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid

4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid (PubChem CID 22681232) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid
PubChem CID22681232
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CCNC(=O)CCC(=O)O)c(OCc2ccccc2Cl)c1
InChIInChI=1S/C20H22ClNO5/c1-26-16-7-6-14(10-11-22-19(23)8-9-20(24)25)18(12-16)27-13-15-4-2-3-5-17(15)21/h2-7,12H,8-11,13H2,1H3,(H,22,23)(H,24,25)
InChIKeyJXUNOGDBLFZJQC-UHFFFAOYSA-N
XLogP3.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-chlorophenyl)methoxy]-4-methoxybenzoate
CID 25235977
4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20991369
N-[[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methyl]-2-cyanoacetamide
CID 20992512
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-phenoxybutanamide
CID 110601484
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
N-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-phenoxyacetamide
CID 110789762
3-amino-N-[2-(2-chloro-4-methoxyphenyl)ethyl]propanamide
CID 115153007
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168006
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 20993607
2-(4-chlorophenoxy)-N-[2-(2,4-dimethoxyphenyl)ethyl]acetamide
CID 110601482
N-[2-[2-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]ethyl]-2-cyanoacetamide
CID 20988423
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 110408905

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid (CID 22681232) is 4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid is COc1ccc(CCNC(=O)CCC(=O)O)c(OCc2ccccc2Cl)c1.
What is the InChIKey of 4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid?
The InChIKey is JXUNOGDBLFZJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-26-16-7-6-14(10-11-22-19(23)8-9-20(24)25)18(12-16)27-13-15-4-2-3-5-17(15)21/h2-7,12H,8-11,13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid?
4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid has a molecular weight of 391.85 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22681232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).