methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate

C17H15ClN2O5 — CID 108767112

IUPACmethyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C17H15ClN2O5/c1-25-17(24)11-4-7-13(14(21)8-11)20-15(22)9-19-16(23)10-2-5-12(18)6-3-10/h2-8,21H,9H2,1H3,(H,19,23)(H,20,22)
InChIKeyVVMKSVNTVYSAEC-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.20
Rot. Bonds5

About methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate

methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate (PubChem CID 108767112) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate
PubChem CID108767112
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Namemethyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C17H15ClN2O5/c1-25-17(24)11-4-7-13(14(21)8-11)20-15(22)9-19-16(23)10-2-5-12(18)6-3-10/h2-8,21H,9H2,1H3,(H,19,23)(H,20,22)
InChIKeyVVMKSVNTVYSAEC-UHFFFAOYSA-N
XLogP2.20
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate
CID 108744924
4-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]benzamide
CID 27253344
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
4-chloro-N-[2-(2-methylanilino)-2-oxoethyl]benzamide
CID 934733
methyl 4-[(5-chloro-2-methoxybenzoyl)amino]-3-hydroxybenzoate
CID 108767153
4-chloro-N-[2-(methoxyamino)-2-oxoethyl]benzamide
CID 60701327
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837
4-chloro-N-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]benzamide
CID 27258608
N-[2-(2-tert-butylanilino)-2-oxoethyl]-4-chlorobenzamide
CID 112997506
4-chloro-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 2989490
methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate
CID 75392071
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate?
The IUPAC name of methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate (CID 108767112) is methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate?
The canonical SMILES for methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate is COC(=O)c1ccc(NC(=O)CNC(=O)c2ccc(Cl)cc2)c(O)c1.
What is the InChIKey of methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate?
The InChIKey is VVMKSVNTVYSAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-25-17(24)11-4-7-13(14(21)8-11)20-15(22)9-19-16(23)10-2-5-12(18)6-3-10/h2-8,21H,9H2,1H3,(H,19,23)(H,20,22).
What are the key properties of methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate?
methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate has a molecular weight of 362.77 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate is sourced from PubChem (CID 108767112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).