[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate

C29H18ClNO6 — CID 3404865

IUPAC[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C29H18ClNO6/c30-20-11-7-18(8-12-20)25-16-23(22-4-1-2-5-24(22)31-25)28(33)36-17-26(32)19-9-13-21(14-10-19)37-29(34)27-6-3-15-35-27/h1-16H,17H2
InChIKeySOYATLDKJWGKIF-UHFFFAOYSA-N
MW511.92 g/mol
LogP6.41
Rot. Bonds7

About [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate

[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 3404865) has the molecular formula C29H18ClNO6 and a molecular weight of 511.92 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID3404865
Molecular FormulaC29H18ClNO6
Molecular Weight511.92 g/mol
Exact Mass511.08
IUPAC Name[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C29H18ClNO6/c30-20-11-7-18(8-12-20)25-16-23(22-4-1-2-5-24(22)31-25)28(33)36-17-26(32)19-9-13-21(14-10-19)37-29(34)27-6-3-15-35-27/h1-16H,17H2
InChIKeySOYATLDKJWGKIF-UHFFFAOYSA-N
XLogP6.41
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.92
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2114772
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126186966
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 126190703
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322
[2-(4-chlorophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4271505
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3546252
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23937440
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98214229
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23882892

Frequently Asked Questions

What is the IUPAC name of [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate (CID 3404865) is [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is SOYATLDKJWGKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClNO6/c30-20-11-7-18(8-12-20)25-16-23(22-4-1-2-5-24(22)31-25)28(33)36-17-26(32)19-9-13-21(14-10-19)37-29(34)27-6-3-15-35-27/h1-16H,17H2.
What are the key properties of [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 511.92 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3404865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).