3-[chloro-(3-formylphenyl)methyl]benzaldehyde

C15H11ClO2 — CID 57015313

IUPAC3-[chloro-(3-formylphenyl)methyl]benzaldehyde
SMILESO=Cc1cccc(C(Cl)c2cccc(C=O)c2)c1
InChIInChI=1S/C15H11ClO2/c16-15(13-5-1-3-11(7-13)9-17)14-6-2-4-12(8-14)10-18/h1-10,15H
InChIKeyHVPHEMXNOGWOJJ-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.64
Rot. Bonds4

About 3-[chloro-(3-formylphenyl)methyl]benzaldehyde

3-[chloro-(3-formylphenyl)methyl]benzaldehyde (PubChem CID 57015313) has the molecular formula C15H11ClO2 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-[chloro-(3-formylphenyl)methyl]benzaldehyde.

Molecular Properties

Compound Name3-[chloro-(3-formylphenyl)methyl]benzaldehyde
PubChem CID57015313
Molecular FormulaC15H11ClO2
Molecular Weight258.70 g/mol
Exact Mass258.04
IUPAC Name3-[chloro-(3-formylphenyl)methyl]benzaldehyde
SMILESO=Cc1cccc(C(Cl)c2cccc(C=O)c2)c1
InChIInChI=1S/C15H11ClO2/c16-15(13-5-1-3-11(7-13)9-17)14-6-2-4-12(8-14)10-18/h1-10,15H
InChIKeyHVPHEMXNOGWOJJ-UHFFFAOYSA-N
XLogP3.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.64
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-(1-fluoroethyl)benzaldehyde
CID 83856182
3-(1-bromo-2-oxoethyl)benzaldehyde
CID 174741180
3-(1-fluoro-2-methylpropyl)benzaldehyde
CID 83856184
3-(1-amino-2-iodoethyl)benzaldehyde
CID 89234657
3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
CID 115019110
3-(4-oxobutan-2-yl)benzaldehyde
CID 174605673
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-pentan-2-ylbenzaldehyde
CID 139685912
3-[(3-benzoylphenyl)-hydroxymethyl]benzaldehyde
CID 101432485
3-(3-formylphenyl)-2,3-dihydroxypropanenitrile
CID 171869851
3-[cyclobutyl(hydroxy)methyl]benzaldehyde
CID 115018179
3-[2-bis(4-fluorophenyl)phosphoryl-1-chloroethyl]benzaldehyde
CID 146161797

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(3-formylphenyl)methyl]benzaldehyde?
The IUPAC name of 3-[chloro-(3-formylphenyl)methyl]benzaldehyde (CID 57015313) is 3-[chloro-(3-formylphenyl)methyl]benzaldehyde.
What is the SMILES notation for 3-[chloro-(3-formylphenyl)methyl]benzaldehyde?
The canonical SMILES for 3-[chloro-(3-formylphenyl)methyl]benzaldehyde is O=Cc1cccc(C(Cl)c2cccc(C=O)c2)c1.
What is the InChIKey of 3-[chloro-(3-formylphenyl)methyl]benzaldehyde?
The InChIKey is HVPHEMXNOGWOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO2/c16-15(13-5-1-3-11(7-13)9-17)14-6-2-4-12(8-14)10-18/h1-10,15H.
What are the key properties of 3-[chloro-(3-formylphenyl)methyl]benzaldehyde?
3-[chloro-(3-formylphenyl)methyl]benzaldehyde has a molecular weight of 258.70 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(3-formylphenyl)methyl]benzaldehyde is sourced from PubChem (CID 57015313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).