methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate

C20H16Cl2N2O3 — CID 55822876

IUPACmethyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2nc(Cl)ccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2N2O3/c1-27-19(25)11-17(12-2-6-15(21)7-3-12)24-20(26)14-4-8-16-13(10-14)5-9-18(22)23-16/h2-10,17H,11H2,1H3,(H,24,26)
InChIKeyQVJOZDXVMTXCOC-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.58
Rot. Bonds5

About methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate

methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate (PubChem CID 55822876) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
PubChem CID55822876
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Namemethyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2nc(Cl)ccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2N2O3/c1-27-19(25)11-17(12-2-6-15(21)7-3-12)24-20(26)14-4-8-16-13(10-14)5-9-18(22)23-16/h2-10,17H,11H2,1H3,(H,24,26)
InChIKeyQVJOZDXVMTXCOC-UHFFFAOYSA-N
XLogP4.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55821714
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943
methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 38163674
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 55995055
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl 3-(4-chlorophenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate
CID 55633058
methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439472
methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 55776227
methyl 3-(4-chlorophenyl)-3-[[3-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]propanoate
CID 55775972
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
methyl 3-(4-chlorophenyl)-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439645

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate (CID 55822876) is methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate is COC(=O)CC(NC(=O)c1ccc2nc(Cl)ccc2c1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate?
The InChIKey is QVJOZDXVMTXCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-27-19(25)11-17(12-2-6-15(21)7-3-12)24-20(26)14-4-8-16-13(10-14)5-9-18(22)23-16/h2-10,17H,11H2,1H3,(H,24,26).
What are the key properties of methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate?
methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate has a molecular weight of 403.27 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate is sourced from PubChem (CID 55822876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).