(3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one

C19H18O2 — CID 155683447

IUPAC(3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one
SMILESCC1(C)COC(=O)/C1=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H18O2/c1-19(2)13-21-18(20)17(19)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b17-12-
InChIKeyRMCXDBIAJAQOMN-ATVHPVEESA-N
MW278.35 g/mol
LogP4.32
Rot. Bonds2

About (3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one

(3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one (PubChem CID 155683447) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one
PubChem CID155683447
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name(3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one
SMILESCC1(C)COC(=O)/C1=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H18O2/c1-19(2)13-21-18(20)17(19)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b17-12-
InChIKeyRMCXDBIAJAQOMN-ATVHPVEESA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one?
The IUPAC name of (3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one (CID 155683447) is (3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one?
The canonical SMILES for (3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one is CC1(C)COC(=O)/C1=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one?
The InChIKey is RMCXDBIAJAQOMN-ATVHPVEESA-N. The full InChI is InChI=1S/C19H18O2/c1-19(2)13-21-18(20)17(19)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b17-12-.
What are the key properties of (3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one?
(3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one has a molecular weight of 278.35 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 155683447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).