2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde

C17H16O5 — CID 39233741

IUPAC2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde
SMILESCOc1ccc(-c2ccc(C(=O)C=O)cc2)c(OC)c1OC
InChIInChI=1S/C17H16O5/c1-20-15-9-8-13(16(21-2)17(15)22-3)11-4-6-12(7-5-11)14(19)10-18/h4-10H,1-3H3
InChIKeyXMUQEZZGXDBSBF-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.76
Rot. Bonds6

About 2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde

2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde (PubChem CID 39233741) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde
PubChem CID39233741
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde
SMILESCOc1ccc(-c2ccc(C(=O)C=O)cc2)c(OC)c1OC
InChIInChI=1S/C17H16O5/c1-20-15-9-8-13(16(21-2)17(15)22-3)11-4-6-12(7-5-11)14(19)10-18/h4-10H,1-3H3
InChIKeyXMUQEZZGXDBSBF-UHFFFAOYSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-(2,3,4-trimethoxyphenyl)benzamide
CID 72929504
4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
CID 15011206
1-(4-chlorophenyl)-2,3,4-trimethoxybenzene
CID 57161799
2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
3-(2,3,4-trimethoxyphenyl)benzamide
CID 174562773
5-(2,3,4-trimethoxyphenyl)pyridine-3-carboxylic acid
CID 39233473
1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one
CID 118550411
methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate
CID 82572924
2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde
CID 82645508
2-[4-(2,3,4-trimethoxyphenyl)phenyl]ethanamine
CID 82039666
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
2,6-dimethoxy-3-phenylbenzoic acid
CID 68897922

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde?
The IUPAC name of 2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde (CID 39233741) is 2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde?
The canonical SMILES for 2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde is COc1ccc(-c2ccc(C(=O)C=O)cc2)c(OC)c1OC.
What is the InChIKey of 2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde?
The InChIKey is XMUQEZZGXDBSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-20-15-9-8-13(16(21-2)17(15)22-3)11-4-6-12(7-5-11)14(19)10-18/h4-10H,1-3H3.
What are the key properties of 2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde?
2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde has a molecular weight of 300.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde is sourced from PubChem (CID 39233741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).