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

C20H16Cl2N2O3 — CID 55821714

IUPACmethyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2nc(Cl)ccc2c1)c1ccccc1Cl
InChIInChI=1S/C20H16Cl2N2O3/c1-27-19(25)11-17(14-4-2-3-5-15(14)21)24-20(26)13-6-8-16-12(10-13)7-9-18(22)23-16/h2-10,17H,11H2,1H3,(H,24,26)
InChIKeyGCPQKZVRINKSFR-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.58
Rot. Bonds5

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

methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate (PubChem CID 55821714) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
PubChem CID55821714
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2nc(Cl)ccc2c1)c1ccccc1Cl
InChIInChI=1S/C20H16Cl2N2O3/c1-27-19(25)11-17(14-4-2-3-5-15(14)21)24-20(26)13-6-8-16-12(10-13)7-9-18(22)23-16/h2-10,17H,11H2,1H3,(H,24,26)
InChIKeyGCPQKZVRINKSFR-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-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55822876
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate
CID 51256847
methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
CID 17440071
methyl (3R)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303542
methyl (3S)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303541
methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate
CID 42920367
methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 55440642
methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate
CID 55439945
ethyl 3-(2-chlorophenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 5164713
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256893
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate (CID 55821714) is methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate is COC(=O)CC(NC(=O)c1ccc2nc(Cl)ccc2c1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate?
The InChIKey is GCPQKZVRINKSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-27-19(25)11-17(14-4-2-3-5-15(14)21)24-20(26)13-6-8-16-12(10-13)7-9-18(22)23-16/h2-10,17H,11H2,1H3,(H,24,26).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate?
methyl 3-(2-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-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate is sourced from PubChem (CID 55821714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).