4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde

C15H13ClO2 — CID 81447221

IUPAC4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde
SMILESCOc1cc(-c2ccc(C=O)cc2C)ccc1Cl
InChIInChI=1S/C15H13ClO2/c1-10-7-11(9-17)3-5-13(10)12-4-6-14(16)15(8-12)18-2/h3-9H,1-2H3
InChIKeyNEUYNMVLYPCEGX-UHFFFAOYSA-N
MW260.72 g/mol
LogP4.14
Rot. Bonds3

About 4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde

4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde (PubChem CID 81447221) has the molecular formula C15H13ClO2 and a molecular weight of 260.72 g/mol. Its IUPAC name is 4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde
PubChem CID81447221
Molecular FormulaC15H13ClO2
Molecular Weight260.72 g/mol
Exact Mass260.06
IUPAC Name4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde
SMILESCOc1cc(-c2ccc(C=O)cc2C)ccc1Cl
InChIInChI=1S/C15H13ClO2/c1-10-7-11(9-17)3-5-13(10)12-4-6-14(16)15(8-12)18-2/h3-9H,1-2H3
InChIKeyNEUYNMVLYPCEGX-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde?
The IUPAC name of 4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde (CID 81447221) is 4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde.
What is the SMILES notation for 4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde?
The canonical SMILES for 4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde is COc1cc(-c2ccc(C=O)cc2C)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde?
The InChIKey is NEUYNMVLYPCEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2/c1-10-7-11(9-17)3-5-13(10)12-4-6-14(16)15(8-12)18-2/h3-9H,1-2H3.
What are the key properties of 4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde?
4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde has a molecular weight of 260.72 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde is sourced from PubChem (CID 81447221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).