2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid

C19H14ClFN2O5 — CID 45255159

IUPAC2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1ccc(O)c(F)c1)C(=O)O
InChIInChI=1S/C19H14ClFN2O5/c20-11-2-3-14-10(7-11)8-12(18(25)26)17(22-14)23-15(19(27)28)6-9-1-4-16(24)13(21)5-9/h1-5,7-8,15,24H,6H2,(H,22,23)(H,25,26)(H,27,28)
InChIKeyXMCVTDAESIQSOM-UHFFFAOYSA-N
MW404.78 g/mol
LogP3.54
Rot. Bonds6

About 2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 45255159) has the molecular formula C19H14ClFN2O5 and a molecular weight of 404.78 g/mol. Its IUPAC name is 2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID45255159
Molecular FormulaC19H14ClFN2O5
Molecular Weight404.78 g/mol
Exact Mass404.06
IUPAC Name2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1ccc(O)c(F)c1)C(=O)O
InChIInChI=1S/C19H14ClFN2O5/c20-11-2-3-14-10(7-11)8-12(18(25)26)17(22-14)23-15(19(27)28)6-9-1-4-16(24)13(21)5-9/h1-5,7-8,15,24H,6H2,(H,22,23)(H,25,26)(H,27,28)
InChIKeyXMCVTDAESIQSOM-UHFFFAOYSA-N
XLogP3.54
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 45255159) is 2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1ccc(O)c(F)c1)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is XMCVTDAESIQSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O5/c20-11-2-3-14-10(7-11)8-12(18(25)26)17(22-14)23-15(19(27)28)6-9-1-4-16(24)13(21)5-9/h1-5,7-8,15,24H,6H2,(H,22,23)(H,25,26)(H,27,28).
What are the key properties of 2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 404.78 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-(3-fluoro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 45255159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).