2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde

C21H20O5 — CID 126587171

IUPAC2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1/C=C/C(=O)/C=C/c1c(OC)cccc1OC
InChIInChI=1S/C21H20O5/c1-24-19-7-4-6-15(14-22)17(19)12-10-16(23)11-13-18-20(25-2)8-5-9-21(18)26-3/h4-14H,1-3H3/b12-10+,13-11+
InChIKeyIXGFXOHEUMLITK-DCIPZJNNSA-N
MW352.39 g/mol
LogP3.82
Rot. Bonds8

About 2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde

2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde (PubChem CID 126587171) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde
PubChem CID126587171
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1/C=C/C(=O)/C=C/c1c(OC)cccc1OC
InChIInChI=1S/C21H20O5/c1-24-19-7-4-6-15(14-22)17(19)12-10-16(23)11-13-18-20(25-2)8-5-9-21(18)26-3/h4-14H,1-3H3/b12-10+,13-11+
InChIKeyIXGFXOHEUMLITK-DCIPZJNNSA-N
XLogP3.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-3-methoxybenzaldehyde
CID 10487197
2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde
CID 175477698
2-hydroxy-3-methoxybenzaldehyde
CID 8991
methyl 2-formyl-6-methoxybenzoate
CID 12730360
2-(2-formyl-6-methoxyphenyl)-3-methoxybenzaldehyde
CID 15694387
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
2-hydroxy-3-methoxybenzaldehyde;methane
CID 165075137
copper;bis(2-hydroxy-3-methoxybenzaldehyde)
CID 50897387
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
2-(2-formylphenoxy)-6-methoxybenzaldehyde
CID 102334226

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde?
The IUPAC name of 2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde (CID 126587171) is 2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde.
What is the SMILES notation for 2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde?
The canonical SMILES for 2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde is COc1cccc(C=O)c1/C=C/C(=O)/C=C/c1c(OC)cccc1OC.
What is the InChIKey of 2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde?
The InChIKey is IXGFXOHEUMLITK-DCIPZJNNSA-N. The full InChI is InChI=1S/C21H20O5/c1-24-19-7-4-6-15(14-22)17(19)12-10-16(23)11-13-18-20(25-2)8-5-9-21(18)26-3/h4-14H,1-3H3/b12-10+,13-11+.
What are the key properties of 2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde?
2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde has a molecular weight of 352.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde is sourced from PubChem (CID 126587171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).