2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid

C20H18ClNO3 — CID 25218892

IUPAC2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid
SMILESCCCCOc1ccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C20H18ClNO3/c1-2-3-10-25-15-7-4-13(5-8-15)19-12-17(20(23)24)16-11-14(21)6-9-18(16)22-19/h4-9,11-12H,2-3,10H2,1H3,(H,23,24)
InChIKeyUHZXFDIKLFRUPJ-UHFFFAOYSA-N
MW355.82 g/mol
LogP5.43
Rot. Bonds6

About 2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid

2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid (PubChem CID 25218892) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid
PubChem CID25218892
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid
SMILESCCCCOc1ccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C20H18ClNO3/c1-2-3-10-25-15-7-4-13(5-8-15)19-12-17(20(23)24)16-11-14(21)6-9-18(16)22-19/h4-9,11-12H,2-3,10H2,1H3,(H,23,24)
InChIKeyUHZXFDIKLFRUPJ-UHFFFAOYSA-N
XLogP5.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.82
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid (CID 25218892) is 2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid is CCCCOc1ccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid?
The InChIKey is UHZXFDIKLFRUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-2-3-10-25-15-7-4-13(5-8-15)19-12-17(20(23)24)16-11-14(21)6-9-18(16)22-19/h4-9,11-12H,2-3,10H2,1H3,(H,23,24).
What are the key properties of 2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid?
2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid has a molecular weight of 355.82 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-6-chloroquinoline-4-carboxylic acid is sourced from PubChem (CID 25218892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).