2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one

C32H25Cl3F2N2O3 — CID 157068463

IUPAC2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one
SMILESCCC(=O)c1ccccc1F.Cc1c(-c2ccccc2F)nc2cc(Cl)ccc2c1Cl.Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H10Cl2FN.C9H9FO.C7H6ClNO2/c1-9-15(18)12-7-6-10(17)8-14(12)20-16(9)11-4-2-3-5-13(11)19;1-2-9(11)7-5-3-4-6-8(7)10;8-4-1-2-5(7(10)11)6(9)3-4/h2-8H,1H3;3-6H,2H2,1H3;1-3H,9H2,(H,10,11)
InChIKeyACDOXNNTVCFVSW-UHFFFAOYSA-N
MW629.92 g/mol
LogP9.69
Rot. Bonds4

About 2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one

2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one (PubChem CID 157068463) has the molecular formula C32H25Cl3F2N2O3 and a molecular weight of 629.92 g/mol. Its IUPAC name is 2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one
PubChem CID157068463
Molecular FormulaC32H25Cl3F2N2O3
Molecular Weight629.92 g/mol
Exact Mass628.09
IUPAC Name2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one
SMILESCCC(=O)c1ccccc1F.Cc1c(-c2ccccc2F)nc2cc(Cl)ccc2c1Cl.Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H10Cl2FN.C9H9FO.C7H6ClNO2/c1-9-15(18)12-7-6-10(17)8-14(12)20-16(9)11-4-2-3-5-13(11)19;1-2-9(11)7-5-3-4-6-8(7)10;8-4-1-2-5(7(10)11)6(9)3-4/h2-8H,1H3;3-6H,2H2,1H3;1-3H,9H2,(H,10,11)
InChIKeyACDOXNNTVCFVSW-UHFFFAOYSA-N
XLogP9.69
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.92
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one?
The IUPAC name of 2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one (CID 157068463) is 2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one is CCC(=O)c1ccccc1F.Cc1c(-c2ccccc2F)nc2cc(Cl)ccc2c1Cl.Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one?
The InChIKey is ACDOXNNTVCFVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2FN.C9H9FO.C7H6ClNO2/c1-9-15(18)12-7-6-10(17)8-14(12)20-16(9)11-4-2-3-5-13(11)19;1-2-9(11)7-5-3-4-6-8(7)10;8-4-1-2-5(7(10)11)6(9)3-4/h2-8H,1H3;3-6H,2H2,1H3;1-3H,9H2,(H,10,11).
What are the key properties of 2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one?
2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one has a molecular weight of 629.92 g/mol, XLogP of 9.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 157068463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).