3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid

C20H22ClNO5 — CID 119191439

IUPAC3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C20H22ClNO5/c1-3-22(11-10-19(23)24)20(25)15-6-9-17(18(12-15)26-2)27-13-14-4-7-16(21)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,24)
InChIKeyLFNPMVGNYZOFJB-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.86
Rot. Bonds9

About 3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid

3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid (PubChem CID 119191439) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid
PubChem CID119191439
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C20H22ClNO5/c1-3-22(11-10-19(23)24)20(25)15-6-9-17(18(12-15)26-2)27-13-14-4-7-16(21)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,24)
InChIKeyLFNPMVGNYZOFJB-UHFFFAOYSA-N
XLogP3.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 27678333
3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid
CID 54898966
3-[ethyl-(3-methoxy-4-methylbenzoyl)amino]propanoic acid
CID 54898498
3-[(4-cyclopentyloxy-3-methoxybenzoyl)-ethylamino]propanoic acid
CID 119191501
4-[(4-chlorophenyl)methoxy]-3-methoxy-N-(2-oxopropyl)benzamide
CID 158622602
4-[(4-chlorophenyl)methoxy]-N-[2-(ethylamino)ethyl]-3-methoxybenzamide
CID 119509071
4-[(4-chlorophenyl)methoxy]-3-methoxy-N'-phenylbenzohydrazide
CID 78774841
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 34713855
N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
CID 143211578
N-(3-aminopropyl)-N-ethyl-3,4-dimethoxybenzamide
CID 43319202
4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3588361
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]butan-2-one
CID 82184682

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid (CID 119191439) is 3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid?
The InChIKey is LFNPMVGNYZOFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-3-22(11-10-19(23)24)20(25)15-6-9-17(18(12-15)26-2)27-13-14-4-7-16(21)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,24).
What are the key properties of 3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid?
3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid has a molecular weight of 391.85 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 119191439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).