2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid

C19H14ClFN2O4 — CID 45254749

IUPAC2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C19H14ClFN2O4/c20-12-5-6-15-11(7-12)8-13(18(24)25)17(22-15)23-16(19(26)27)9-10-3-1-2-4-14(10)21/h1-8,16H,9H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyOUFKHDMVXYQBLO-UHFFFAOYSA-N
MW388.78 g/mol
LogP3.83
Rot. Bonds6

About 2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 45254749) has the molecular formula C19H14ClFN2O4 and a molecular weight of 388.78 g/mol. Its IUPAC name is 2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID45254749
Molecular FormulaC19H14ClFN2O4
Molecular Weight388.78 g/mol
Exact Mass388.06
IUPAC Name2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C19H14ClFN2O4/c20-12-5-6-15-11(7-12)8-13(18(24)25)17(22-15)23-16(19(26)27)9-10-3-1-2-4-14(10)21/h1-8,16H,9H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyOUFKHDMVXYQBLO-UHFFFAOYSA-N
XLogP3.83
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 45254749) is 2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is OUFKHDMVXYQBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O4/c20-12-5-6-15-11(7-12)8-13(18(24)25)17(22-15)23-16(19(26)27)9-10-3-1-2-4-14(10)21/h1-8,16H,9H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 388.78 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-(2-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 45254749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).