4-chloro-2-(3-propylphenyl)benzaldehyde

C16H15ClO — CID 116545276

IUPAC4-chloro-2-(3-propylphenyl)benzaldehyde
SMILESCCCc1cccc(-c2cc(Cl)ccc2C=O)c1
InChIInChI=1S/C16H15ClO/c1-2-4-12-5-3-6-13(9-12)16-10-15(17)8-7-14(16)11-18/h3,5-11H,2,4H2,1H3
InChIKeySFKJBHZQDJIGTL-UHFFFAOYSA-N
MW258.75 g/mol
LogP4.77
Rot. Bonds4

About 4-chloro-2-(3-propylphenyl)benzaldehyde

4-chloro-2-(3-propylphenyl)benzaldehyde (PubChem CID 116545276) has the molecular formula C16H15ClO and a molecular weight of 258.75 g/mol. Its IUPAC name is 4-chloro-2-(3-propylphenyl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3-propylphenyl)benzaldehyde
PubChem CID116545276
Molecular FormulaC16H15ClO
Molecular Weight258.75 g/mol
Exact Mass258.08
IUPAC Name4-chloro-2-(3-propylphenyl)benzaldehyde
SMILESCCCc1cccc(-c2cc(Cl)ccc2C=O)c1
InChIInChI=1S/C16H15ClO/c1-2-4-12-5-3-6-13(9-12)16-10-15(17)8-7-14(16)11-18/h3,5-11H,2,4H2,1H3
InChIKeySFKJBHZQDJIGTL-UHFFFAOYSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-2-(3-propylphenyl)benzaldehyde?
The IUPAC name of 4-chloro-2-(3-propylphenyl)benzaldehyde (CID 116545276) is 4-chloro-2-(3-propylphenyl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(3-propylphenyl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(3-propylphenyl)benzaldehyde is CCCc1cccc(-c2cc(Cl)ccc2C=O)c1.
What is the InChIKey of 4-chloro-2-(3-propylphenyl)benzaldehyde?
The InChIKey is SFKJBHZQDJIGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO/c1-2-4-12-5-3-6-13(9-12)16-10-15(17)8-7-14(16)11-18/h3,5-11H,2,4H2,1H3.
What are the key properties of 4-chloro-2-(3-propylphenyl)benzaldehyde?
4-chloro-2-(3-propylphenyl)benzaldehyde has a molecular weight of 258.75 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-propylphenyl)benzaldehyde is sourced from PubChem (CID 116545276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).