1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde

C38H42O9 — CID 159026447

About 1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde

1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde (PubChem CID 159026447) has the molecular formula C38H42O9 and a molecular weight of 642.75 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde
• PubChem CID: 159026447
• Molecular Formula: C38H42O9
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.28
• IUPAC Name: 1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde
• SMILES: COc1ccc(OC)c(C(=O)/C=C/c2cc(C)c(O)c(C)c2)c1.COc1ccc(OC)c(C(C)=O)c1.Cc1cc(C=O)cc(C)c1O
• InChI: InChI=1S/C19H20O4.C10H12O3.C9H10O2/c1-12-9-14(10-13(2)19(12)21)5-7-17(20)16-11-15(22-3)6-8-18(16)23-4;1-7(11)9-6-8(12-2)4-5-10(9)13-3;1-6-3-8(5-10)4-7(2)9(6)11/h5-11,21H,1-4H3;4-6H,1-3H3;3-5,11H,1-2H3/b7-5+
• InChIKey: JUIKKCBAJFRPAL-WVKUUHRJSA-N
• XLogP: 7.65
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde?

The IUPAC name of 1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde (CID 159026447) is 1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde.

What is the SMILES notation for 1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde?

The canonical SMILES for 1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde is COc1ccc(OC)c(C(=O)/C=C/c2cc(C)c(O)c(C)c2)c1.COc1ccc(OC)c(C(C)=O)c1.Cc1cc(C=O)cc(C)c1O.

What is the InChIKey of 1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde?

The InChIKey is JUIKKCBAJFRPAL-WVKUUHRJSA-N. The full InChI is InChI=1S/C19H20O4.C10H12O3.C9H10O2/c1-12-9-14(10-13(2)19(12)21)5-7-17(20)16-11-15(22-3)6-8-18(16)23-4;1-7(11)9-6-8(12-2)4-5-10(9)13-3;1-6-3-8(5-10)4-7(2)9(6)11/h5-11,21H,1-4H3;4-6H,1-3H3;3-5,11H,1-2H3/b7-5+;;.

What are the key properties of 1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde?

1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde has a molecular weight of 642.75 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 159026447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).