methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate

C17H16F2O4 — CID 175957980

IUPACmethyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=CC(F)C(C)(C(=O)OC)C(F)=C2)cc1
InChIInChI=1S/C17H16F2O4/c1-17(16(21)23-3)13(18)8-12(9-14(17)19)10-4-6-11(7-5-10)15(20)22-2/h4-9,13H,1-3H3
InChIKeyJKKOVOSMLHDCDY-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.24
Rot. Bonds3

About methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate

methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 175957980) has the molecular formula C17H16F2O4 and a molecular weight of 322.31 g/mol. Its IUPAC name is methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID175957980
Molecular FormulaC17H16F2O4
Molecular Weight322.31 g/mol
Exact Mass322.10
IUPAC Namemethyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=CC(F)C(C)(C(=O)OC)C(F)=C2)cc1
InChIInChI=1S/C17H16F2O4/c1-17(16(21)23-3)13(18)8-12(9-14(17)19)10-4-6-11(7-5-10)15(20)22-2/h4-9,13H,1-3H3
InChIKeyJKKOVOSMLHDCDY-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate (CID 175957980) is methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate is COC(=O)c1ccc(C2=CC(F)C(C)(C(=O)OC)C(F)=C2)cc1.
What is the InChIKey of methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is JKKOVOSMLHDCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O4/c1-17(16(21)23-3)13(18)8-12(9-14(17)19)10-4-6-11(7-5-10)15(20)22-2/h4-9,13H,1-3H3.
What are the key properties of methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate?
methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 322.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-difluoro-4-(4-methoxycarbonylphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175957980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).