(2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one

C19H18O2 — CID 68642997

IUPAC(2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H18O2/c20-19-12-5-4-8-16(19)13-15-7-6-11-18(14-15)21-17-9-2-1-3-10-17/h1-3,6-7,9-11,13-14H,4-5,8,12H2/b16-13+
InChIKeyGIBUGANXNJKTBI-DTQAZKPQSA-N
MW278.35 g/mol
LogP5.01
Rot. Bonds3

About (2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one

(2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 68642997) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID68642997
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name(2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H18O2/c20-19-12-5-4-8-16(19)13-15-7-6-11-18(14-15)21-17-9-2-1-3-10-17/h1-3,6-7,9-11,13-14H,4-5,8,12H2/b16-13+
InChIKeyGIBUGANXNJKTBI-DTQAZKPQSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.35
LogP ≤ 55.01
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 (2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one (CID 68642997) is (2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one is O=C1CCCC/C1=C\c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is GIBUGANXNJKTBI-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H18O2/c20-19-12-5-4-8-16(19)13-15-7-6-11-18(14-15)21-17-9-2-1-3-10-17/h1-3,6-7,9-11,13-14H,4-5,8,12H2/b16-13+.
What are the key properties of (2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one?
(2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 278.35 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 68642997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).