4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde

C17H12ClF3O4 — CID 140507909

IUPAC4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde
SMILESCOc1cc(OC)cc(C(=O)c2c(C=O)ccc(Cl)c2C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3O4/c1-24-11-5-10(6-12(7-11)25-2)16(23)14-9(8-22)3-4-13(18)15(14)17(19,20)21/h3-8H,1-2H3
InChIKeyHFAJMSNKWTWLRZ-UHFFFAOYSA-N
MW372.73 g/mol
LogP4.42
Rot. Bonds5

About 4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde

4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde (PubChem CID 140507909) has the molecular formula C17H12ClF3O4 and a molecular weight of 372.73 g/mol. Its IUPAC name is 4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde
PubChem CID140507909
Molecular FormulaC17H12ClF3O4
Molecular Weight372.73 g/mol
Exact Mass372.04
IUPAC Name4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde
SMILESCOc1cc(OC)cc(C(=O)c2c(C=O)ccc(Cl)c2C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3O4/c1-24-11-5-10(6-12(7-11)25-2)16(23)14-9(8-22)3-4-13(18)15(14)17(19,20)21/h3-8H,1-2H3
InChIKeyHFAJMSNKWTWLRZ-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethoxybenzoyl)-3-methylbenzaldehyde
CID 140507871
(2,6-dichlorophenyl)-(3,5-dimethoxyphenyl)methanone
CID 112694085
methyl 3-cyano-6-formyl-2-(trifluoromethyl)benzoate
CID 134649622
3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride
CID 171002680
methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115
(2-chlorophenyl)-(3,5-dimethoxyphenyl)methanone
CID 24723148
2-acetyl-4-fluoro-3-(trifluoromethyl)benzaldehyde
CID 171015255
2-acetyl-4-chloro-3-methoxybenzaldehyde
CID 171002186
1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone
CID 131524733
(3,5-dichlorophenyl)-(2,6-difluoro-4-methoxyphenyl)methanone
CID 60965946
4-(3,5-dimethoxyphenyl)-2-hydroxybenzaldehyde
CID 53220512
6-methoxy-2-(trifluoromethyl)quinoline-3-carbaldehyde
CID 88861626

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde (CID 140507909) is 4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde is COc1cc(OC)cc(C(=O)c2c(C=O)ccc(Cl)c2C(F)(F)F)c1.
What is the InChIKey of 4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde?
The InChIKey is HFAJMSNKWTWLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O4/c1-24-11-5-10(6-12(7-11)25-2)16(23)14-9(8-22)3-4-13(18)15(14)17(19,20)21/h3-8H,1-2H3.
What are the key properties of 4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde?
4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 372.73 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 140507909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).