1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate

C23H14ClNO4 — CID 5011282

IUPAC1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C23H14ClNO4/c24-15-7-5-14(6-8-15)20-12-18(17-3-1-2-4-19(17)25-20)23(26)29-16-9-10-21-22(11-16)28-13-27-21/h1-12H,13H2
InChIKeyKVKAWUVUFIHOHJ-UHFFFAOYSA-N
MW403.82 g/mol
LogP5.50
Rot. Bonds3

About 1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate

1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 5011282) has the molecular formula C23H14ClNO4 and a molecular weight of 403.82 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID5011282
Molecular FormulaC23H14ClNO4
Molecular Weight403.82 g/mol
Exact Mass403.06
IUPAC Name1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C23H14ClNO4/c24-15-7-5-14(6-8-15)20-12-18(17-3-1-2-4-19(17)25-20)23(26)29-16-9-10-21-22(11-16)28-13-27-21/h1-12H,13H2
InChIKeyKVKAWUVUFIHOHJ-UHFFFAOYSA-N
XLogP5.50
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.82
LogP ≤ 55.50
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

2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
CID 3540757
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
2-(4-acetyloxyphenyl)quinoline-4-carboxylic acid
CID 67205145
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
(2-oxooxolan-3-yl) 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3877730
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3404865
(4-acetylphenyl) 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1128701
(2-fluorophenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 7701146
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
CID 19715615
2-(1,3-benzodioxol-5-yl)-4-chloroquinoline
CID 58658852
2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carbonyl chloride
CID 46779784
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4286720

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate (CID 5011282) is 1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate is O=C(Oc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is KVKAWUVUFIHOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClNO4/c24-15-7-5-14(6-8-15)20-12-18(17-3-1-2-4-19(17)25-20)23(26)29-16-9-10-21-22(11-16)28-13-27-21/h1-12H,13H2.
What are the key properties of 1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate?
1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 403.82 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 5011282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).