dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate

C22H18F2N2O4 — CID 21058668

IUPACdimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ccc(F)cc2)c(C(=O)OC)cc1Nc1ccc(F)cc1
InChIInChI=1S/C22H18F2N2O4/c1-29-21(27)17-11-20(26-16-9-5-14(24)6-10-16)18(22(28)30-2)12-19(17)25-15-7-3-13(23)4-8-15/h3-12,25-26H,1-2H3
InChIKeySZVFFERRQWVOQV-UHFFFAOYSA-N
MW412.39 g/mol
LogP5.03
Rot. Bonds6

About dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate

dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate (PubChem CID 21058668) has the molecular formula C22H18F2N2O4 and a molecular weight of 412.39 g/mol. Its IUPAC name is dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
PubChem CID21058668
Molecular FormulaC22H18F2N2O4
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Namedimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ccc(F)cc2)c(C(=O)OC)cc1Nc1ccc(F)cc1
InChIInChI=1S/C22H18F2N2O4/c1-29-21(27)17-11-20(26-16-9-5-14(24)6-10-16)18(22(28)30-2)12-19(17)25-15-7-3-13(23)4-8-15/h3-12,25-26H,1-2H3
InChIKeySZVFFERRQWVOQV-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

methyl 2-(4-fluoroanilino)-4-(4-methylphenyl)benzoate;propane
CID 143291749
dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate
CID 22076407
methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate
CID 68957993
dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate
CID 10438979
dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate
CID 59019297
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-anilino-4,5-dimethoxybenzoate
CID 71428699
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
CID 68956988
methyl 4-(4-fluoroanilino)quinoline-2-carboxylate
CID 53113237
methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate
CID 114214008
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate (CID 21058668) is dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate is COC(=O)c1cc(Nc2ccc(F)cc2)c(C(=O)OC)cc1Nc1ccc(F)cc1.
What is the InChIKey of dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate?
The InChIKey is SZVFFERRQWVOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4/c1-29-21(27)17-11-20(26-16-9-5-14(24)6-10-16)18(22(28)30-2)12-19(17)25-15-7-3-13(23)4-8-15/h3-12,25-26H,1-2H3.
What are the key properties of dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate?
dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-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 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 21058668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).