dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate

C22H18F2N2O4 — CID 22076407

IUPACdimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(Nc2ccc(F)cc2)c(Nc2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C22H18F2N2O4/c1-29-21(27)17-11-12-18(25-15-7-3-13(23)4-8-15)20(19(17)22(28)30-2)26-16-9-5-14(24)6-10-16/h3-12,25-26H,1-2H3
InChIKeyBNEAZEPBROSFPL-UHFFFAOYSA-N
MW412.39 g/mol
LogP5.03
Rot. Bonds6

About dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate

dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate (PubChem CID 22076407) has the molecular formula C22H18F2N2O4 and a molecular weight of 412.39 g/mol. Its IUPAC name is dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate
PubChem CID22076407
Molecular FormulaC22H18F2N2O4
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Namedimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(Nc2ccc(F)cc2)c(Nc2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C22H18F2N2O4/c1-29-21(27)17-11-12-18(25-15-7-3-13(23)4-8-15)20(19(17)22(28)30-2)26-16-9-5-14(24)6-10-16/h3-12,25-26H,1-2H3
InChIKeyBNEAZEPBROSFPL-UHFFFAOYSA-N
XLogP5.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.39
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
methyl 2-(4-fluoroanilino)-4-(4-methylphenyl)benzoate;propane
CID 143291749
methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate
CID 68957993
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate
CID 114214008
methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate
CID 143382823
dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate
CID 10438979
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
2-(4-fluoroanilino)-5-methylbenzoic acid
CID 55222818
methyl 2-[[4-(4-fluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109220818
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
CID 68956988
methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate
CID 155712969

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate (CID 22076407) is dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate is COC(=O)c1ccc(Nc2ccc(F)cc2)c(Nc2ccc(F)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate?
The InChIKey is BNEAZEPBROSFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4/c1-29-21(27)17-11-12-18(25-15-7-3-13(23)4-8-15)20(19(17)22(28)30-2)26-16-9-5-14(24)6-10-16/h3-12,25-26H,1-2H3.
What are the key properties of dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate?
dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate has a molecular weight of 412.39 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate is sourced from PubChem (CID 22076407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).