4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde

C23H26O6 — CID 168958504

IUPAC4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
SMILESCCCC(=O)c1ccc(OC/C=C/COc2ccc(C=O)cc2OC)c(C)c1O
InChIInChI=1S/C23H26O6/c1-4-7-19(25)18-9-11-20(16(2)23(18)26)28-12-5-6-13-29-21-10-8-17(15-24)14-22(21)27-3/h5-6,8-11,14-15,26H,4,7,12-13H2,1-3H3/b6-5+
InChIKeyVPKDPQMCQBBQPV-AATRIKPKSA-N
MW398.46 g/mol
LogP4.52
Rot. Bonds11

About 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde

4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde (PubChem CID 168958504) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
PubChem CID168958504
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
SMILESCCCC(=O)c1ccc(OC/C=C/COc2ccc(C=O)cc2OC)c(C)c1O
InChIInChI=1S/C23H26O6/c1-4-7-19(25)18-9-11-20(16(2)23(18)26)28-12-5-6-13-29-21-10-8-17(15-24)14-22(21)27-3/h5-6,8-11,14-15,26H,4,7,12-13H2,1-3H3/b6-5+
InChIKeyVPKDPQMCQBBQPV-AATRIKPKSA-N
XLogP4.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid
CID 168958353
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
[4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate
CID 126551960
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate
CID 2292072
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
N-ethyl-3-(4-formyl-2-methoxyphenoxy)propanamide
CID 62326485
deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol
CID 157082328
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde (CID 168958504) is 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde is CCCC(=O)c1ccc(OC/C=C/COc2ccc(C=O)cc2OC)c(C)c1O.
What is the InChIKey of 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde?
The InChIKey is VPKDPQMCQBBQPV-AATRIKPKSA-N. The full InChI is InChI=1S/C23H26O6/c1-4-7-19(25)18-9-11-20(16(2)23(18)26)28-12-5-6-13-29-21-10-8-17(15-24)14-22(21)27-3/h5-6,8-11,14-15,26H,4,7,12-13H2,1-3H3/b6-5+.
What are the key properties of 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde?
4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde has a molecular weight of 398.46 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 168958504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).