dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate

C18H18F2O4 — CID 58270581

IUPACdimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(C)CC(C)=C(C(=O)OC)C1c1cc(F)ccc1F
InChIInChI=1S/C18H18F2O4/c1-9-7-10(2)15(18(22)24-4)16(14(9)17(21)23-3)12-8-11(19)5-6-13(12)20/h5-6,8,16H,7H2,1-4H3
InChIKeyXPSOQAUNXJLHFU-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.43
Rot. Bonds3

About dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate

dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate (PubChem CID 58270581) has the molecular formula C18H18F2O4 and a molecular weight of 336.33 g/mol. Its IUPAC name is dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
PubChem CID58270581
Molecular FormulaC18H18F2O4
Molecular Weight336.33 g/mol
Exact Mass336.12
IUPAC Namedimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(C)CC(C)=C(C(=O)OC)C1c1cc(F)ccc1F
InChIInChI=1S/C18H18F2O4/c1-9-7-10(2)15(18(22)24-4)16(14(9)17(21)23-3)12-8-11(19)5-6-13(12)20/h5-6,8,16H,7H2,1-4H3
InChIKeyXPSOQAUNXJLHFU-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate
CID 97240020
methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3385256
5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22923922
ethyl 2-cyclopropyl-4-fluorobenzoate
CID 150607366
methyl 6-(2,4-difluorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17442427
methyl (6R)-6-(2,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449396
3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22923928
methyl 2-(2,5-difluorophenyl)propanoate
CID 62801922
methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 115547521
2-methoxyethyl 2,4-difluorobenzoate
CID 78830751
trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide
CID 129348570
propyl 2,5-difluorobenzoate
CID 43416946

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate (CID 58270581) is dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate is COC(=O)C1=C(C)CC(C)=C(C(=O)OC)C1c1cc(F)ccc1F.
What is the InChIKey of dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate?
The InChIKey is XPSOQAUNXJLHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O4/c1-9-7-10(2)15(18(22)24-4)16(14(9)17(21)23-3)12-8-11(19)5-6-13(12)20/h5-6,8,16H,7H2,1-4H3.
What are the key properties of dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate?
dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate has a molecular weight of 336.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,5-difluorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate is sourced from PubChem (CID 58270581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).