methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate

C15H11ClF2O3 — CID 44570902

IUPACmethyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C15H11ClF2O3/c1-20-15(19)10-3-5-14(11(16)7-10)21-8-9-2-4-12(17)13(18)6-9/h2-7H,8H2,1H3
InChIKeyWWRJLFOILBSPKM-UHFFFAOYSA-N
MW312.70 g/mol
LogP3.98
Rot. Bonds4

About methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate

methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate (PubChem CID 44570902) has the molecular formula C15H11ClF2O3 and a molecular weight of 312.70 g/mol. Its IUPAC name is methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate
PubChem CID44570902
Molecular FormulaC15H11ClF2O3
Molecular Weight312.70 g/mol
Exact Mass312.04
IUPAC Namemethyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C15H11ClF2O3/c1-20-15(19)10-3-5-14(11(16)7-10)21-8-9-2-4-12(17)13(18)6-9/h2-7H,8H2,1H3
InChIKeyWWRJLFOILBSPKM-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.70
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate?
The IUPAC name of methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate (CID 44570902) is methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate?
The canonical SMILES for methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(F)c(F)c2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate?
The InChIKey is WWRJLFOILBSPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2O3/c1-20-15(19)10-3-5-14(11(16)7-10)21-8-9-2-4-12(17)13(18)6-9/h2-7H,8H2,1H3.
What are the key properties of methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate?
methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate has a molecular weight of 312.70 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[(3,4-difluorophenyl)methoxy]benzoate is sourced from PubChem (CID 44570902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).