(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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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).