5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride

C16H13Cl2FO3 — CID 24809695

IUPAC5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
SMILESCOc1cc(OC)c(C(=O)Cl)cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C16H13Cl2FO3/c1-21-13-8-14(22-2)11(16(18)20)7-10(13)6-9-4-3-5-12(17)15(9)19/h3-5,7-8H,6H2,1-2H3
InChIKeyKYILDQFSFGWIJP-UHFFFAOYSA-N
MW343.18 g/mol
LogP4.47
Rot. Bonds5

About 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride

5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride (PubChem CID 24809695) has the molecular formula C16H13Cl2FO3 and a molecular weight of 343.18 g/mol. Its IUPAC name is 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride.

Molecular Properties

Compound Name5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
PubChem CID24809695
Molecular FormulaC16H13Cl2FO3
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
SMILESCOc1cc(OC)c(C(=O)Cl)cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C16H13Cl2FO3/c1-21-13-8-14(22-2)11(16(18)20)7-10(13)6-9-4-3-5-12(17)15(9)19/h3-5,7-8H,6H2,1-2H3
InChIKeyKYILDQFSFGWIJP-UHFFFAOYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate
CID 24809654
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
CID 161118008
fluoro (Z)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-3-(dimethylamino)prop-2-enoate
CID 143778385
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate
CID 159830783
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-hydroxybenzoyl chloride
CID 89228369
(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
CID 59551828
ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]prop-2-enoate;N-methylmethanamine
CID 143535268
ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate
CID 91258947
[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-methoxymethanol
CID 163997876
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 70807615
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane
CID 144566342

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride?
The IUPAC name of 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride (CID 24809695) is 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride.
What is the SMILES notation for 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride?
The canonical SMILES for 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride is COc1cc(OC)c(C(=O)Cl)cc1Cc1cccc(Cl)c1F.
What is the InChIKey of 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride?
The InChIKey is KYILDQFSFGWIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FO3/c1-21-13-8-14(22-2)11(16(18)20)7-10(13)6-9-4-3-5-12(17)15(9)19/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride?
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride has a molecular weight of 343.18 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride is sourced from PubChem (CID 24809695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).