methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate

C14H8Cl2F2O2 — CID 119013644

IUPACmethyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(-c2cc(Cl)ccc2Cl)cc1F
InChIInChI=1S/C14H8Cl2F2O2/c1-20-14(19)13-11(17)4-7(5-12(13)18)9-6-8(15)2-3-10(9)16/h2-6H,1H3
InChIKeyWPDBNRIDCGVUDR-UHFFFAOYSA-N
MW317.12 g/mol
LogP4.73
Rot. Bonds2

About methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate

methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate (PubChem CID 119013644) has the molecular formula C14H8Cl2F2O2 and a molecular weight of 317.12 g/mol. Its IUPAC name is methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate
PubChem CID119013644
Molecular FormulaC14H8Cl2F2O2
Molecular Weight317.12 g/mol
Exact Mass315.99
IUPAC Namemethyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(-c2cc(Cl)ccc2Cl)cc1F
InChIInChI=1S/C14H8Cl2F2O2/c1-20-14(19)13-11(17)4-7(5-12(13)18)9-6-8(15)2-3-10(9)16/h2-6H,1H3
InChIKeyWPDBNRIDCGVUDR-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.12
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-chloro-5-(2,5-dichlorophenyl)benzoate
CID 75488397
2-amino-4-(2,5-dichlorophenyl)-6-fluorobenzoic acid
CID 165457099
methyl 6-(2,5-dichlorophenyl)-3-fluoropyridine-2-carboxylate
CID 133090667
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
1,4-dichloro-2-(3-fluoro-4-methoxyphenyl)benzene
CID 119008746
4-(2,5-dichlorophenyl)-2-fluorobenzoic acid
CID 53211133
methyl 6-chloro-3-(2,5-dichlorophenyl)pyridine-2-carboxylate
CID 133088306
5-(2,5-dichlorophenyl)-2-fluorobenzoic acid
CID 53211132
methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate
CID 177119222
ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate
CID 119005529
1-[4-chloro-3-(3,4,5-trifluorophenyl)phenyl]ethanone
CID 172651113

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate?
The IUPAC name of methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate (CID 119013644) is methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate.
What is the SMILES notation for methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate?
The canonical SMILES for methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate is COC(=O)c1c(F)cc(-c2cc(Cl)ccc2Cl)cc1F.
What is the InChIKey of methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate?
The InChIKey is WPDBNRIDCGVUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F2O2/c1-20-14(19)13-11(17)4-7(5-12(13)18)9-6-8(15)2-3-10(9)16/h2-6H,1H3.
What are the key properties of methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate?
methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate has a molecular weight of 317.12 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate is sourced from PubChem (CID 119013644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).