[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate

C27H21NO3 — CID 7866840

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc2c(c1)CCC2
InChIInChI=1S/C27H21NO3/c29-26(21-14-13-18-9-6-10-20(18)15-21)17-31-27(30)23-16-25(19-7-2-1-3-8-19)28-24-12-5-4-11-22(23)24/h1-5,7-8,11-16H,6,9-10,17H2
InChIKeyWJHQTWLCCJJZOL-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.43
Rot. Bonds5

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate (PubChem CID 7866840) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
PubChem CID7866840
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc2c(c1)CCC2
InChIInChI=1S/C27H21NO3/c29-26(21-14-13-18-9-6-10-20(18)15-21)17-31-27(30)23-16-25(19-7-2-1-3-8-19)28-24-12-5-4-11-22(23)24/h1-5,7-8,11-16H,6,9-10,17H2
InChIKeyWJHQTWLCCJJZOL-UHFFFAOYSA-N
XLogP5.43
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23937440
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2114772
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 55366832
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23882892
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 126190703
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
2-chloroprop-2-enyl 2-phenylquinoline-4-carboxylate
CID 16569364
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate (CID 7866840) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The InChIKey is WJHQTWLCCJJZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c29-26(21-14-13-18-9-6-10-20(18)15-21)17-31-27(30)23-16-25(19-7-2-1-3-8-19)28-24-12-5-4-11-22(23)24/h1-5,7-8,11-16H,6,9-10,17H2.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 7866840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).