2-chloro-3-(4-methoxy-3-methylphenyl)propanal

C11H13ClO2 — CID 62394660

IUPAC2-chloro-3-(4-methoxy-3-methylphenyl)propanal
SMILESCOc1ccc(CC(Cl)C=O)cc1C
InChIInChI=1S/C11H13ClO2/c1-8-5-9(6-10(12)7-13)3-4-11(8)14-2/h3-5,7,10H,6H2,1-2H3
InChIKeyLYVXFSLXPMYXLC-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.35
Rot. Bonds4

About 2-chloro-3-(4-methoxy-3-methylphenyl)propanal

2-chloro-3-(4-methoxy-3-methylphenyl)propanal (PubChem CID 62394660) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-chloro-3-(4-methoxy-3-methylphenyl)propanal.

Molecular Properties

Compound Name2-chloro-3-(4-methoxy-3-methylphenyl)propanal
PubChem CID62394660
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name2-chloro-3-(4-methoxy-3-methylphenyl)propanal
SMILESCOc1ccc(CC(Cl)C=O)cc1C
InChIInChI=1S/C11H13ClO2/c1-8-5-9(6-10(12)7-13)3-4-11(8)14-2/h3-5,7,10H,6H2,1-2H3
InChIKeyLYVXFSLXPMYXLC-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 83818376
1-(4-methoxy-3-methylphenyl)-N-methylpropan-2-amine;hydrobromide
CID 21150467
(4-methoxy-3-methylphenyl)methanesulfonyl chloride
CID 82239883
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 62133714
(4-methoxy-3-methylphenyl)methylphosphane
CID 89138390
4-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 62961520
2-bromo-1-cyclopropyl-3-(4-methoxy-3-methylphenyl)propan-1-one
CID 62394840
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215695
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-methoxy-3-methylphenyl)propanal?
The IUPAC name of 2-chloro-3-(4-methoxy-3-methylphenyl)propanal (CID 62394660) is 2-chloro-3-(4-methoxy-3-methylphenyl)propanal.
What is the SMILES notation for 2-chloro-3-(4-methoxy-3-methylphenyl)propanal?
The canonical SMILES for 2-chloro-3-(4-methoxy-3-methylphenyl)propanal is COc1ccc(CC(Cl)C=O)cc1C.
What is the InChIKey of 2-chloro-3-(4-methoxy-3-methylphenyl)propanal?
The InChIKey is LYVXFSLXPMYXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-8-5-9(6-10(12)7-13)3-4-11(8)14-2/h3-5,7,10H,6H2,1-2H3.
What are the key properties of 2-chloro-3-(4-methoxy-3-methylphenyl)propanal?
2-chloro-3-(4-methoxy-3-methylphenyl)propanal has a molecular weight of 212.68 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-methoxy-3-methylphenyl)propanal is sourced from PubChem (CID 62394660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).