(3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate

C21H18ClNO4 — CID 10407642

IUPAC(3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate
SMILESCCCC(=O)c1cnc2c(OC)cc(OC(=O)c3ccccc3)cc2c1Cl
InChIInChI=1S/C21H18ClNO4/c1-3-7-17(24)16-12-23-20-15(19(16)22)10-14(11-18(20)26-2)27-21(25)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3
InChIKeyKOOIKAKPNYQUIW-UHFFFAOYSA-N
MW383.83 g/mol
LogP5.10
Rot. Bonds6

About (3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate

(3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate (PubChem CID 10407642) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is (3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate.

Molecular Properties

Compound Name(3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate
PubChem CID10407642
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name(3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate
SMILESCCCC(=O)c1cnc2c(OC)cc(OC(=O)c3ccccc3)cc2c1Cl
InChIInChI=1S/C21H18ClNO4/c1-3-7-17(24)16-12-23-20-15(19(16)22)10-14(11-18(20)26-2)27-21(25)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3
InChIKeyKOOIKAKPNYQUIW-UHFFFAOYSA-N
XLogP5.10
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.83
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
(3-butanoylphenyl) benzoate
CID 141249962
(2-benzoyloxy-3-butanoylphenyl) benzoate
CID 141250057
(2-butanoyl-4,6-difluorophenyl) benzoate
CID 141250021
(5-bromo-2-butanoylphenyl) benzoate
CID 141249988
4-chloro-8-methoxyquinoline-3-carboxylic acid;hydrochloride
CID 67617550
1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one
CID 10066839
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
(2-methylsulfanylpyrimidin-5-yl) benzoate
CID 144595634
1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride
CID 21274554
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610
[4-(4-butanoyloxyphenoxy)carbonylphenyl] 3,4-dimethoxybenzoate
CID 144750312

Frequently Asked Questions

What is the IUPAC name of (3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate?
The IUPAC name of (3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate (CID 10407642) is (3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate.
What is the SMILES notation for (3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate?
The canonical SMILES for (3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate is CCCC(=O)c1cnc2c(OC)cc(OC(=O)c3ccccc3)cc2c1Cl.
What is the InChIKey of (3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate?
The InChIKey is KOOIKAKPNYQUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-3-7-17(24)16-12-23-20-15(19(16)22)10-14(11-18(20)26-2)27-21(25)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3.
What are the key properties of (3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate?
(3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate has a molecular weight of 383.83 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butanoyl-4-chloro-8-methoxyquinolin-6-yl) benzoate is sourced from PubChem (CID 10407642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).