4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde

C11H11ClO3 — CID 171022321

IUPAC4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde
SMILESCOc1cc(C(=O)CCl)c(C)cc1C=O
InChIInChI=1S/C11H11ClO3/c1-7-3-8(6-13)11(15-2)4-9(7)10(14)5-12/h3-4,6H,5H2,1-2H3
InChIKeyUISNCYYQDAPZAH-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.24
Rot. Bonds4

About 4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde

4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde (PubChem CID 171022321) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde
PubChem CID171022321
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde
SMILESCOc1cc(C(=O)CCl)c(C)cc1C=O
InChIInChI=1S/C11H11ClO3/c1-7-3-8(6-13)11(15-2)4-9(7)10(14)5-12/h3-4,6H,5H2,1-2H3
InChIKeyUISNCYYQDAPZAH-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
3-chloro-1-(4,5-dimethoxy-2-methylphenyl)propane-1,2-dione
CID 116822662
2,4-dimethoxy-5-methylbenzaldehyde;2,4-dimethoxy-5-methylbenzoic acid
CID 162265472
2-chloro-1-[5-methoxy-4-methyl-2-(methylamino)phenyl]ethanone
CID 45117928
1-(5-bromo-2-methoxy-4-methylphenyl)-2-chloroethanone
CID 65439722
4-fluoro-2-methoxy-5-methylbenzaldehyde
CID 54566251
2-amino-4-formyl-5-methoxybenzamide
CID 58768479
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate
CID 12007663
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
5-formyl-2-iodo-4-methoxybenzoyl chloride
CID 171015548

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde?
The IUPAC name of 4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde (CID 171022321) is 4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde.
What is the SMILES notation for 4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde?
The canonical SMILES for 4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde is COc1cc(C(=O)CCl)c(C)cc1C=O.
What is the InChIKey of 4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde?
The InChIKey is UISNCYYQDAPZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-7-3-8(6-13)11(15-2)4-9(7)10(14)5-12/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde?
4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde has a molecular weight of 226.66 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde is sourced from PubChem (CID 171022321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).