(3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one

C20H18O3 — CID 126060625

IUPAC(3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one
SMILESCOc1cccc(/C=C2\C=C(c3cc(C)ccc3C)OC2=O)c1
InChIInChI=1S/C20H18O3/c1-13-7-8-14(2)18(9-13)19-12-16(20(21)23-19)10-15-5-4-6-17(11-15)22-3/h4-12H,1-3H3/b16-10+
InChIKeySRCAPTRYVCNQFT-MHWRWJLKSA-N
MW306.36 g/mol
LogP4.29
Rot. Bonds3

About (3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one

(3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one (PubChem CID 126060625) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one
PubChem CID126060625
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one
SMILESCOc1cccc(/C=C2\C=C(c3cc(C)ccc3C)OC2=O)c1
InChIInChI=1S/C20H18O3/c1-13-7-8-14(2)18(9-13)19-12-16(20(21)23-19)10-15-5-4-6-17(11-15)22-3/h4-12H,1-3H3/b16-10+
InChIKeySRCAPTRYVCNQFT-MHWRWJLKSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxyphenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one
CID 869164
(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one
CID 2188479
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(2,5-dimethylphenyl)furan-2-one
CID 2190362
(3E)-5-(2,4-dimethoxyphenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 1109958
3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one
CID 3114220
(3E)-3-[(3-chlorophenyl)methylidene]-5-(2,4-dimethylphenyl)furan-2-one
CID 126058718
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-5-(2,4-dimethylphenyl)furan-2-one
CID 20831433
(3Z)-3-[(3-bromophenyl)methylidene]-5-(2,4-dimethoxyphenyl)furan-2-one
CID 28564924
3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one
CID 867776
[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 2263953
(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxy-4-methylphenyl)furan-2-one
CID 58237972

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one?
The IUPAC name of (3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one (CID 126060625) is (3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one.
What is the SMILES notation for (3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one?
The canonical SMILES for (3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one is COc1cccc(/C=C2\C=C(c3cc(C)ccc3C)OC2=O)c1.
What is the InChIKey of (3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one?
The InChIKey is SRCAPTRYVCNQFT-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H18O3/c1-13-7-8-14(2)18(9-13)19-12-16(20(21)23-19)10-15-5-4-6-17(11-15)22-3/h4-12H,1-3H3/b16-10+.
What are the key properties of (3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one?
(3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one has a molecular weight of 306.36 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one is sourced from PubChem (CID 126060625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).