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

C17H12ClNO5 — CID 54732854

IUPAC(3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
SMILESO=C(OCc1cccc(O)c1)c1c(O)c2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C17H12ClNO5/c18-10-4-5-12-13(7-10)19-16(22)14(15(12)21)17(23)24-8-9-2-1-3-11(20)6-9/h1-7,20H,8H2,(H2,19,21,22)
InChIKeyWMTNXHFLUJZLHU-UHFFFAOYSA-N
MW345.74 g/mol
LogP2.95
Rot. Bonds3

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

(3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 54732854) has the molecular formula C17H12ClNO5 and a molecular weight of 345.74 g/mol. Its IUPAC name is (3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name(3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
PubChem CID54732854
Molecular FormulaC17H12ClNO5
Molecular Weight345.74 g/mol
Exact Mass345.04
IUPAC Name(3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
SMILESO=C(OCc1cccc(O)c1)c1c(O)c2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C17H12ClNO5/c18-10-4-5-12-13(7-10)19-16(22)14(15(12)21)17(23)24-8-9-2-1-3-11(20)6-9/h1-7,20H,8H2,(H2,19,21,22)
InChIKeyWMTNXHFLUJZLHU-UHFFFAOYSA-N
XLogP2.95
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of (3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate (CID 54732854) is (3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for (3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for (3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate is O=C(OCc1cccc(O)c1)c1c(O)c2ccc(Cl)cc2[nH]c1=O.
What is the InChIKey of (3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is WMTNXHFLUJZLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO5/c18-10-4-5-12-13(7-10)19-16(22)14(15(12)21)17(23)24-8-9-2-1-3-11(20)6-9/h1-7,20H,8H2,(H2,19,21,22).
What are the key properties of (3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
(3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 345.74 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)methyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 54732854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).