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

C20H18ClNO5 — CID 54735339

IUPAC4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
SMILESO=C(OCCCCc1cccc(O)c1)c1c(O)c2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C20H18ClNO5/c21-13-7-8-15-16(11-13)22-19(25)17(18(15)24)20(26)27-9-2-1-4-12-5-3-6-14(23)10-12/h3,5-8,10-11,23H,1-2,4,9H2,(H2,22,24,25)
InChIKeyTUPJPCHYPBTDEI-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.77
Rot. Bonds6

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

4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 54735339) has the molecular formula C20H18ClNO5 and a molecular weight of 387.82 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
PubChem CID54735339
Molecular FormulaC20H18ClNO5
Molecular Weight387.82 g/mol
Exact Mass387.09
IUPAC Name4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
SMILESO=C(OCCCCc1cccc(O)c1)c1c(O)c2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C20H18ClNO5/c21-13-7-8-15-16(11-13)22-19(25)17(18(15)24)20(26)27-9-2-1-4-12-5-3-6-14(23)10-12/h3,5-8,10-11,23H,1-2,4,9H2,(H2,22,24,25)
InChIKeyTUPJPCHYPBTDEI-UHFFFAOYSA-N
XLogP3.77
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of 4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate (CID 54735339) is 4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for 4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for 4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate is O=C(OCCCCc1cccc(O)c1)c1c(O)c2ccc(Cl)cc2[nH]c1=O.
What is the InChIKey of 4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is TUPJPCHYPBTDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5/c21-13-7-8-15-16(11-13)22-19(25)17(18(15)24)20(26)27-9-2-1-4-12-5-3-6-14(23)10-12/h3,5-8,10-11,23H,1-2,4,9H2,(H2,22,24,25).
What are the key properties of 4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 387.82 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)butyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 54735339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).