1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one

C27H31NO2 — CID 71080675

IUPAC1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one
SMILESCCc1cc2cc(C(=O)C3CCC(CC)CC3)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H31NO2/c1-3-19-10-12-22(13-11-19)26(29)23-14-15-25-24(17-23)16-21(4-2)27(30)28(25)18-20-8-6-5-7-9-20/h5-9,14-17,19,22H,3-4,10-13,18H2,1-2H3
InChIKeyBZQGHCMDQFUXFO-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.01
Rot. Bonds6

About 1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one

1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one (PubChem CID 71080675) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one.

Molecular Properties

Compound Name1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one
PubChem CID71080675
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one
SMILESCCc1cc2cc(C(=O)C3CCC(CC)CC3)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H31NO2/c1-3-19-10-12-22(13-11-19)26(29)23-14-15-25-24(17-23)16-21(4-2)27(30)28(25)18-20-8-6-5-7-9-20/h5-9,14-17,19,22H,3-4,10-13,18H2,1-2H3
InChIKeyBZQGHCMDQFUXFO-UHFFFAOYSA-N
XLogP6.01
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one?
The IUPAC name of 1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one (CID 71080675) is 1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one.
What is the SMILES notation for 1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one?
The canonical SMILES for 1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one is CCc1cc2cc(C(=O)C3CCC(CC)CC3)ccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one?
The InChIKey is BZQGHCMDQFUXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-3-19-10-12-22(13-11-19)26(29)23-14-15-25-24(17-23)16-21(4-2)27(30)28(25)18-20-8-6-5-7-9-20/h5-9,14-17,19,22H,3-4,10-13,18H2,1-2H3.
What are the key properties of 1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one?
1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one has a molecular weight of 401.55 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-6-(4-ethylcyclohexanecarbonyl)quinolin-2-one is sourced from PubChem (CID 71080675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).