(3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one

C18H16O4 — CID 838793

IUPAC(3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one
SMILESCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H16O4/c1-20-16-8-7-12(10-17(16)21-2)9-13-11-22-15-6-4-3-5-14(15)18(13)19/h3-10H,11H2,1-2H3/b13-9+
InChIKeyKNEFUOWBXSWAJV-UKTHLTGXSA-N
MW296.32 g/mol
LogP3.36
Rot. Bonds3

About (3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one

(3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one (PubChem CID 838793) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one
PubChem CID838793
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one
SMILESCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H16O4/c1-20-16-8-7-12(10-17(16)21-2)9-13-11-22-15-6-4-3-5-14(15)18(13)19/h3-10H,11H2,1-2H3/b13-9+
InChIKeyKNEFUOWBXSWAJV-UKTHLTGXSA-N
XLogP3.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one (CID 838793) is (3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one is COc1ccc(/C=C2\COc3ccccc3C2=O)cc1OC.
What is the InChIKey of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one?
The InChIKey is KNEFUOWBXSWAJV-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H16O4/c1-20-16-8-7-12(10-17(16)21-2)9-13-11-22-15-6-4-3-5-14(15)18(13)19/h3-10H,11H2,1-2H3/b13-9+.
What are the key properties of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one?
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one has a molecular weight of 296.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one is sourced from PubChem (CID 838793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).