(2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone

C21H24O3 — CID 86055270

IUPAC(2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone
SMILESCCOC1(OCC)CC(c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C21H24O3/c1-3-23-21(24-4-2)15-18(16-11-7-5-8-12-16)19(21)20(22)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3
InChIKeyFRBJMCCDBPZXJH-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.44
Rot. Bonds7

About (2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone

(2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone (PubChem CID 86055270) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone.

Molecular Properties

Compound Name(2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone
PubChem CID86055270
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone
SMILESCCOC1(OCC)CC(c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C21H24O3/c1-3-23-21(24-4-2)15-18(16-11-7-5-8-12-16)19(21)20(22)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3
InChIKeyFRBJMCCDBPZXJH-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952
(2,2-difluoro-3-phenylcyclopropyl)-phenylmethanone
CID 11128981
[2-(4-ethoxyphenyl)cyclopropyl]-phenylmethanone
CID 14939960
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
3-benzoyl-4-phenylcyclopentan-1-one
CID 71733706
[(1S,2R,4S,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-phenylcyclopentyl]-phenylmethanone
CID 11476370
(4-ethylphenyl)-(2-phenylcyclohexyl)methanone
CID 144802014
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
CID 124723949
(4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 19779984
[(1R,3R)-2,2-dichloro-3-methylcyclopropyl]-phenylmethanone
CID 7019393

Frequently Asked Questions

What is the IUPAC name of (2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone?
The IUPAC name of (2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone (CID 86055270) is (2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone.
What is the SMILES notation for (2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone?
The canonical SMILES for (2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone is CCOC1(OCC)CC(c2ccccc2)C1C(=O)c1ccccc1.
What is the InChIKey of (2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone?
The InChIKey is FRBJMCCDBPZXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-3-23-21(24-4-2)15-18(16-11-7-5-8-12-16)19(21)20(22)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3.
What are the key properties of (2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone?
(2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone has a molecular weight of 324.42 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone is sourced from PubChem (CID 86055270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).