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

C20H14ClNO5 — CID 54735337

IUPAC3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
SMILESCOc1cccc(C#CCOC(=O)c2c(O)c3ccc(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C20H14ClNO5/c1-26-14-6-2-4-12(10-14)5-3-9-27-20(25)17-18(23)15-8-7-13(21)11-16(15)22-19(17)24/h2,4,6-8,10-11H,9H2,1H3,(H2,22,23,24)
InChIKeyHECAGPOVSQDOSN-UHFFFAOYSA-N
MW383.79 g/mol
LogP3.10
Rot. Bonds3

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

3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 54735337) has the molecular formula C20H14ClNO5 and a molecular weight of 383.79 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
PubChem CID54735337
Molecular FormulaC20H14ClNO5
Molecular Weight383.79 g/mol
Exact Mass383.06
IUPAC Name3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
SMILESCOc1cccc(C#CCOC(=O)c2c(O)c3ccc(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C20H14ClNO5/c1-26-14-6-2-4-12(10-14)5-3-9-27-20(25)17-18(23)15-8-7-13(21)11-16(15)22-19(17)24/h2,4,6-8,10-11H,9H2,1H3,(H2,22,23,24)
InChIKeyHECAGPOVSQDOSN-UHFFFAOYSA-N
XLogP3.10
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of 3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate (CID 54735337) is 3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for 3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for 3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate is COc1cccc(C#CCOC(=O)c2c(O)c3ccc(Cl)cc3[nH]c2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is HECAGPOVSQDOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO5/c1-26-14-6-2-4-12(10-14)5-3-9-27-20(25)17-18(23)15-8-7-13(21)11-16(15)22-19(17)24/h2,4,6-8,10-11H,9H2,1H3,(H2,22,23,24).
What are the key properties of 3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 383.79 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 54735337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).