2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone

C32H42O — CID 142240176

IUPAC2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone
SMILESCCC1CCCC[C@@H](C(=O)CC2=CCCC(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C32H42O/c1-2-25-12-9-10-14-27(22-20-25)31(33)24-26-13-11-19-30(23-21-26)32(28-15-5-3-6-16-28)29-17-7-4-8-18-29/h3-8,13,15-18,25,27,30,32H,2,9-12,14,19-24H2,1H3/t25?,27-,30?/m1/s1
InChIKeyBUSYFFQRHPVRAQ-PGZNCVQKSA-N
MW442.69 g/mol
LogP8.89
Rot. Bonds7

About 2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone

2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone (PubChem CID 142240176) has the molecular formula C32H42O and a molecular weight of 442.69 g/mol. Its IUPAC name is 2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone.

Molecular Properties

Compound Name2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone
PubChem CID142240176
Molecular FormulaC32H42O
Molecular Weight442.69 g/mol
Exact Mass442.32
IUPAC Name2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone
SMILESCCC1CCCC[C@@H](C(=O)CC2=CCCC(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C32H42O/c1-2-25-12-9-10-14-27(22-20-25)31(33)24-26-13-11-19-30(23-21-26)32(28-15-5-3-6-16-28)29-17-7-4-8-18-29/h3-8,13,15-18,25,27,30,32H,2,9-12,14,19-24H2,1H3/t25?,27-,30?/m1/s1
InChIKeyBUSYFFQRHPVRAQ-PGZNCVQKSA-N
XLogP8.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-2-(cyclopenten-1-yl)ethanone
CID 130802985
2-(2-chlorophenyl)-1-(4-ethylcyclohexyl)ethanone
CID 64776634
(2S)-3-cyclopentyl-2-phenylpropanoic acid
CID 94855821
1-(4-ethylcyclohexyl)-2-naphthalen-1-ylethanone
CID 65393715
2-(2-bromophenyl)sulfanyl-1-(4-ethylcyclohexyl)ethanone
CID 66144817
1-(4-ethylcyclohexyl)ethylbenzene
CID 154060527
2-anilino-1-(4-ethylcyclohexyl)ethanone
CID 116555398
(2R)-1-cyclohexyl-2-phenylpropan-1-one
CID 138970657
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate
CID 70578049
(2-cyclopentyl-1-phenylethyl)benzene
CID 138978826
cyclohexylmethyl (2S)-2-phenylpropanoate
CID 134967383

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone?
The IUPAC name of 2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone (CID 142240176) is 2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone.
What is the SMILES notation for 2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone?
The canonical SMILES for 2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone is CCC1CCCC[C@@H](C(=O)CC2=CCCC(C(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of 2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone?
The InChIKey is BUSYFFQRHPVRAQ-PGZNCVQKSA-N. The full InChI is InChI=1S/C32H42O/c1-2-25-12-9-10-14-27(22-20-25)31(33)24-26-13-11-19-30(23-21-26)32(28-15-5-3-6-16-28)29-17-7-4-8-18-29/h3-8,13,15-18,25,27,30,32H,2,9-12,14,19-24H2,1H3/t25?,27-,30?/m1/s1.
What are the key properties of 2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone?
2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone has a molecular weight of 442.69 g/mol, XLogP of 8.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzhydrylcyclohepten-1-yl)-1-[(1R)-4-ethylcyclooctyl]ethanone is sourced from PubChem (CID 142240176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).