4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde

C12H10O3 — CID 172555495

IUPAC4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde
SMILESCOc1ccc(C=O)c(/C=C/C=C=O)c1
InChIInChI=1S/C12H10O3/c1-15-12-6-5-11(9-14)10(8-12)4-2-3-7-13/h2-6,8-9H,1H3/b4-2+
InChIKeyVPGKYBFBQOOCJG-DUXPYHPUSA-N
MW202.21 g/mol
LogP1.91
Rot. Bonds4

About 4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde

4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde (PubChem CID 172555495) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde
PubChem CID172555495
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde
SMILESCOc1ccc(C=O)c(/C=C/C=C=O)c1
InChIInChI=1S/C12H10O3/c1-15-12-6-5-11(9-14)10(8-12)4-2-3-7-13/h2-6,8-9H,1H3/b4-2+
InChIKeyVPGKYBFBQOOCJG-DUXPYHPUSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde
CID 172555490
4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde
CID 169455417
4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496009
2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde
CID 50922958
3-(2-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481996
(2-formyl-5-methoxyphenyl)-trimethylazanium
CID 57461915
(2-formyl-5-methoxyphenyl)-methylborinic acid
CID 58916121
2-(2-formyl-5-methoxyphenyl)-2-oxoacetic acid
CID 117297040
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214
(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal
CID 143512084
2-(2-chloroethoxy)-5-methoxybenzaldehyde
CID 3828469
2-(fluoromethyl)-4-methoxybenzaldehyde
CID 141044211

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde?
The IUPAC name of 4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde (CID 172555495) is 4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde?
The canonical SMILES for 4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde is COc1ccc(C=O)c(/C=C/C=C=O)c1.
What is the InChIKey of 4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde?
The InChIKey is VPGKYBFBQOOCJG-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H10O3/c1-15-12-6-5-11(9-14)10(8-12)4-2-3-7-13/h2-6,8-9H,1H3/b4-2+.
What are the key properties of 4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde?
4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde has a molecular weight of 202.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde is sourced from PubChem (CID 172555495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).