3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate

C19H12ClNO5 — CID 54684623

IUPAC3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
SMILESO=C(OCC#Cc1cccc(O)c1)c1c(O)c2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C19H12ClNO5/c20-12-6-7-14-15(10-12)21-18(24)16(17(14)23)19(25)26-8-2-4-11-3-1-5-13(22)9-11/h1,3,5-7,9-10,22H,8H2,(H2,21,23,24)
InChIKeyTXKRFEXVFJDLHU-UHFFFAOYSA-N
MW369.76 g/mol
LogP2.80
Rot. Bonds2

About 3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate

3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 54684623) has the molecular formula C19H12ClNO5 and a molecular weight of 369.76 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
PubChem CID54684623
Molecular FormulaC19H12ClNO5
Molecular Weight369.76 g/mol
Exact Mass369.04
IUPAC Name3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
SMILESO=C(OCC#Cc1cccc(O)c1)c1c(O)c2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C19H12ClNO5/c20-12-6-7-14-15(10-12)21-18(24)16(17(14)23)19(25)26-8-2-4-11-3-1-5-13(22)9-11/h1,3,5-7,9-10,22H,8H2,(H2,21,23,24)
InChIKeyTXKRFEXVFJDLHU-UHFFFAOYSA-N
XLogP2.80
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 7-chloro-2,4-dihydroxyquinoline-3-carboxylate
CID 54695867
3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 54735337
ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate
CID 54728284
2-(4-hydroxyphenyl)ethyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 54730581
(3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 54732854
3-(3-hydroxyphenyl)propyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 54733328
2-(2-hydroxyphenyl)ethyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 54735338
4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 54735339
2-(3-hydroxyphenyl)ethyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 54735343
Prop-2-en-1-yl 7-chloro-2,4-dihydroxyquinoline-3-carboxylate
CID 54735351
4-Hydroxy-7-chloroquinolone,3-ethoxycarbonyl
CID 54695868
2H-1-Benzopyran-3-carboxanilide, 3'-chloro-4-hydroxy-2-oxo-
CID 54699388

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of 3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate (CID 54684623) is 3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for 3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for 3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate is O=C(OCC#Cc1cccc(O)c1)c1c(O)c2ccc(Cl)cc2[nH]c1=O.
What is the InChIKey of 3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is TXKRFEXVFJDLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO5/c20-12-6-7-14-15(10-12)21-18(24)16(17(14)23)19(25)26-8-2-4-11-3-1-5-13(22)9-11/h1,3,5-7,9-10,22H,8H2,(H2,21,23,24).
What are the key properties of 3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 369.76 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 54684623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).