(3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one

C17H14O3 — CID 2313594

IUPAC(3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one
SMILESCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIInChI=1S/C17H14O3/c1-19-14-8-6-12(7-9-14)10-13-11-20-16-5-3-2-4-15(16)17(13)18/h2-10H,11H2,1H3/b13-10+
InChIKeyQTMKMLMMSDDCIP-JLHYYAGUSA-N
MW266.30 g/mol
LogP3.35
Rot. Bonds2

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

(3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one (PubChem CID 2313594) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one
PubChem CID2313594
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name(3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one
SMILESCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIInChI=1S/C17H14O3/c1-19-14-8-6-12(7-9-14)10-13-11-20-16-5-3-2-4-15(16)17(13)18/h2-10H,11H2,1H3/b13-10+
InChIKeyQTMKMLMMSDDCIP-JLHYYAGUSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-methoxyphenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one (CID 2313594) is (3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one is COc1ccc(/C=C2\COc3ccccc3C2=O)cc1.
What is the InChIKey of (3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one?
The InChIKey is QTMKMLMMSDDCIP-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H14O3/c1-19-14-8-6-12(7-9-14)10-13-11-20-16-5-3-2-4-15(16)17(13)18/h2-10H,11H2,1H3/b13-10+.
What are the key properties of (3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one?
(3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one has a molecular weight of 266.30 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methoxyphenyl)methylidene]chromen-4-one is sourced from PubChem (CID 2313594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).