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

C19H14ClFN2O4 — CID 45256347

IUPAC2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C19H14ClFN2O4/c20-12-4-5-15-11(8-12)9-14(18(24)25)17(22-15)23-16(19(26)27)7-10-2-1-3-13(21)6-10/h1-6,8-9,16H,7H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyBMCSUWDLAUMYNX-UHFFFAOYSA-N
MW388.78 g/mol
LogP3.83
Rot. Bonds6

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

2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 45256347) has the molecular formula C19H14ClFN2O4 and a molecular weight of 388.78 g/mol. Its IUPAC name is 2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID45256347
Molecular FormulaC19H14ClFN2O4
Molecular Weight388.78 g/mol
Exact Mass388.06
IUPAC Name2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C19H14ClFN2O4/c20-12-4-5-15-11(8-12)9-14(18(24)25)17(22-15)23-16(19(26)27)7-10-2-1-3-13(21)6-10/h1-6,8-9,16H,7H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyBMCSUWDLAUMYNX-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

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

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Related Compounds

2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255965
2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256876
2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67357599
2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254559
2-[[(1S)-1-carboxy-2-(3-chloro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255158
2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254373
2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67359553
2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid
CID 45255966
2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67377073
2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 68631565
2-[[(1S)-1-carboxy-2-[4-(8-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67360129
2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256528

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 45256347) is 2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is BMCSUWDLAUMYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O4/c20-12-4-5-15-11(8-12)9-14(18(24)25)17(22-15)23-16(19(26)27)7-10-2-1-3-13(21)6-10/h1-6,8-9,16H,7H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[1-carboxy-2-(3-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-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 45256347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).