2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one

C19H18O2 — CID 71405402

IUPAC2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one
SMILESCc1ccc(C=C2CCCC(=Cc3ccccc3)C2=O)o1
InChIInChI=1S/C19H18O2/c1-14-10-11-18(21-14)13-17-9-5-8-16(19(17)20)12-15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3
InChIKeyIIUCOTLEWXPKHU-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.81
Rot. Bonds2

About 2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one

2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one (PubChem CID 71405402) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one
PubChem CID71405402
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one
SMILESCc1ccc(C=C2CCCC(=Cc3ccccc3)C2=O)o1
InChIInChI=1S/C19H18O2/c1-14-10-11-18(21-14)13-17-9-5-8-16(19(17)20)12-15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3
InChIKeyIIUCOTLEWXPKHU-UHFFFAOYSA-N
XLogP4.81
TPSA30.21 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 ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one?
The IUPAC name of 2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one (CID 71405402) is 2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one is Cc1ccc(C=C2CCCC(=Cc3ccccc3)C2=O)o1.
What is the InChIKey of 2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one?
The InChIKey is IIUCOTLEWXPKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-14-10-11-18(21-14)13-17-9-5-8-16(19(17)20)12-15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3.
What are the key properties of 2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one?
2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one has a molecular weight of 278.35 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 71405402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).