2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate

C38H31Br2ClN4O8 — CID 167568557

IUPAC2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1Cl.CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccccc1C(=O)O.Nc1ccccc1C(=O)O
InChIInChI=1S/C19H15BrN2O4.C12H9BrClNO2.C7H7NO2/c1-2-26-19(25)14-10-21-15-8-7-11(20)9-13(15)17(14)22-16-6-4-3-5-12(16)18(23)24;1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14;8-6-4-2-1-3-5(6)7(9)10/h3-10H,2H2,1H3,(H,21,22)(H,23,24);3-6H,2H2,1H3;1-4H,8H2,(H,9,10)
InChIKeyFPEFRORBLDKWSN-UHFFFAOYSA-N
MW866.95 g/mol
LogP9.41
Rot. Bonds8

About 2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate

2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate (PubChem CID 167568557) has the molecular formula C38H31Br2ClN4O8 and a molecular weight of 866.95 g/mol. Its IUPAC name is 2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate
PubChem CID167568557
Molecular FormulaC38H31Br2ClN4O8
Molecular Weight866.95 g/mol
Exact Mass864.02
IUPAC Name2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1Cl.CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccccc1C(=O)O.Nc1ccccc1C(=O)O
InChIInChI=1S/C19H15BrN2O4.C12H9BrClNO2.C7H7NO2/c1-2-26-19(25)14-10-21-15-8-7-11(20)9-13(15)17(14)22-16-6-4-3-5-12(16)18(23)24;1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14;8-6-4-2-1-3-5(6)7(9)10/h3-10H,2H2,1H3,(H,21,22)(H,23,24);3-6H,2H2,1H3;1-4H,8H2,(H,9,10)
InChIKeyFPEFRORBLDKWSN-UHFFFAOYSA-N
XLogP9.41
TPSA191.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.95
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate?
The IUPAC name of 2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate (CID 167568557) is 2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate.
What is the SMILES notation for 2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate?
The canonical SMILES for 2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Br)cc2c1Cl.CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccccc1C(=O)O.Nc1ccccc1C(=O)O.
What is the InChIKey of 2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate?
The InChIKey is FPEFRORBLDKWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O4.C12H9BrClNO2.C7H7NO2/c1-2-26-19(25)14-10-21-15-8-7-11(20)9-13(15)17(14)22-16-6-4-3-5-12(16)18(23)24;1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14;8-6-4-2-1-3-5(6)7(9)10/h3-10H,2H2,1H3,(H,21,22)(H,23,24);3-6H,2H2,1H3;1-4H,8H2,(H,9,10).
What are the key properties of 2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate?
2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate has a molecular weight of 866.95 g/mol, XLogP of 9.41, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;ethyl 6-bromo-4-chloroquinoline-3-carboxylate is sourced from PubChem (CID 167568557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).