(4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate

C17H16ClFO4 — CID 8620660

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate
SMILESCOc1cc(C)c(COC(=O)c2cc(Cl)ccc2F)cc1OC
InChIInChI=1S/C17H16ClFO4/c1-10-6-15(21-2)16(22-3)7-11(10)9-23-17(20)13-8-12(18)4-5-14(13)19/h4-8H,9H2,1-3H3
InChIKeyXOBPWNUFMGFHPG-UHFFFAOYSA-N
MW338.76 g/mol
LogP4.16
Rot. Bonds5

About (4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate

(4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate (PubChem CID 8620660) has the molecular formula C17H16ClFO4 and a molecular weight of 338.76 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate
PubChem CID8620660
Molecular FormulaC17H16ClFO4
Molecular Weight338.76 g/mol
Exact Mass338.07
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate
SMILESCOc1cc(C)c(COC(=O)c2cc(Cl)ccc2F)cc1OC
InChIInChI=1S/C17H16ClFO4/c1-10-6-15(21-2)16(22-3)7-11(10)9-23-17(20)13-8-12(18)4-5-14(13)19/h4-8H,9H2,1-3H3
InChIKeyXOBPWNUFMGFHPG-UHFFFAOYSA-N
XLogP4.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7466287
(5-chloro-2-methoxyphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125528
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluorobenzoate
CID 105374630
(2-methoxy-5-methylphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450676
2-(2-methoxyethoxy)ethyl 5-chloro-2-fluorobenzoate
CID 112689579
(4,5-dimethoxy-2-methylphenyl)methyl 2-(4-methylbenzoyl)benzoate
CID 7718092
(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 103049423
(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450456
(2-methoxy-5-methylphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125525
(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate
CID 7663223
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 46630135

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate (CID 8620660) is (4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate is COc1cc(C)c(COC(=O)c2cc(Cl)ccc2F)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate?
The InChIKey is XOBPWNUFMGFHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO4/c1-10-6-15(21-2)16(22-3)7-11(10)9-23-17(20)13-8-12(18)4-5-14(13)19/h4-8H,9H2,1-3H3.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate?
(4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate has a molecular weight of 338.76 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8620660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).