(3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one

C15H18O5 — CID 66749980

IUPAC(3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one
SMILESCOc1ccc(/C=C2/COCCC2=O)c(OC)c1OC
InChIInChI=1S/C15H18O5/c1-17-13-5-4-10(14(18-2)15(13)19-3)8-11-9-20-7-6-12(11)16/h4-5,8H,6-7,9H2,1-3H3/b11-8-
InChIKeyRADSFIHZAZBYNL-FLIBITNWSA-N
MW278.30 g/mol
LogP2.09
Rot. Bonds4

About (3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one

(3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one (PubChem CID 66749980) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one.

Molecular Properties

Compound Name(3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one
PubChem CID66749980
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one
SMILESCOc1ccc(/C=C2/COCCC2=O)c(OC)c1OC
InChIInChI=1S/C15H18O5/c1-17-13-5-4-10(14(18-2)15(13)19-3)8-11-9-20-7-6-12(11)16/h4-5,8H,6-7,9H2,1-3H3/b11-8-
InChIKeyRADSFIHZAZBYNL-FLIBITNWSA-N
XLogP2.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one?
The IUPAC name of (3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one (CID 66749980) is (3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one.
What is the SMILES notation for (3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one?
The canonical SMILES for (3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one is COc1ccc(/C=C2/COCCC2=O)c(OC)c1OC.
What is the InChIKey of (3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one?
The InChIKey is RADSFIHZAZBYNL-FLIBITNWSA-N. The full InChI is InChI=1S/C15H18O5/c1-17-13-5-4-10(14(18-2)15(13)19-3)8-11-9-20-7-6-12(11)16/h4-5,8H,6-7,9H2,1-3H3/b11-8-.
What are the key properties of (3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one?
(3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one has a molecular weight of 278.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one is sourced from PubChem (CID 66749980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).