methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate

C17H16ClNO3 — CID 171988189

IUPACmethyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)CCc1ccccc1
InChIInChI=1S/C17H16ClNO3/c1-22-17(21)14-11-13(18)8-9-15(14)19-16(20)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,19,20)
InChIKeyXHLNMEXQTMYTPK-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.70
Rot. Bonds5

About methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate

methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate (PubChem CID 171988189) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
PubChem CID171988189
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Namemethyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)CCc1ccccc1
InChIInChI=1S/C17H16ClNO3/c1-22-17(21)14-11-13(18)8-9-15(14)19-16(20)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,19,20)
InChIKeyXHLNMEXQTMYTPK-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
CID 141008038
methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
CID 40567370
2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 51039954
methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 108745784
methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
CID 11425737
5-chloro-2-[3-(4-methylphenyl)propanoylamino]benzamide
CID 75417297
2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid
CID 51040154
N-(5-chloro-2-phenoxyphenyl)-3-phenylpropanamide
CID 2212566
methyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 32989548
5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid
CID 141008006
N-[2-(2,4-dichloroanilino)-2-oxoethyl]-3-phenylpropanamide
CID 113001262
5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 141007949

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate?
The IUPAC name of methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate (CID 171988189) is methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate?
The canonical SMILES for methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate is COC(=O)c1cc(Cl)ccc1NC(=O)CCc1ccccc1.
What is the InChIKey of methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate?
The InChIKey is XHLNMEXQTMYTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-22-17(21)14-11-13(18)8-9-15(14)19-16(20)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,19,20).
What are the key properties of methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate?
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate has a molecular weight of 317.77 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate is sourced from PubChem (CID 171988189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).