3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid

C19H20ClNO4 — CID 119252525

IUPAC3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)Nc2ccc(CCC(=O)O)cc2)cc1Cl
InChIInChI=1S/C19H20ClNO4/c1-25-17-9-4-14(12-16(17)20)5-10-18(22)21-15-7-2-13(3-8-15)6-11-19(23)24/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyRYJCWAAJGOGAOH-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.94
Rot. Bonds8

About 3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid

3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid (PubChem CID 119252525) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid
PubChem CID119252525
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)Nc2ccc(CCC(=O)O)cc2)cc1Cl
InChIInChI=1S/C19H20ClNO4/c1-25-17-9-4-14(12-16(17)20)5-10-18(22)21-15-7-2-13(3-8-15)6-11-19(23)24/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyRYJCWAAJGOGAOH-UHFFFAOYSA-N
XLogP3.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55512022
N-(3,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 8759873
3-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)propanamide
CID 19220838
3-(3,4-dimethoxyphenyl)-N-(4-phenylphenyl)propanamide
CID 8880797
N-(4-bromo-3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28580588
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-(3-chloro-4-methoxyphenyl)-3-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 5055466
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
3-(4-methoxy-3-methylphenyl)-N-(4-propan-2-ylphenyl)propanamide
CID 100550206
3-(3-chloro-4-methoxyphenyl)-N-(1H-imidazol-2-yl)propanamide
CID 60966650
3-(3-chloro-4-methoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 47164092
N-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)propanamide
CID 41453982

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid (CID 119252525) is 3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid is COc1ccc(CCC(=O)Nc2ccc(CCC(=O)O)cc2)cc1Cl.
What is the InChIKey of 3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid?
The InChIKey is RYJCWAAJGOGAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-25-17-9-4-14(12-16(17)20)5-10-18(22)21-15-7-2-13(3-8-15)6-11-19(23)24/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid?
3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid has a molecular weight of 361.83 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 119252525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).