dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate

C24H24FNO4 — CID 981497

IUPACdimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)[C@H](C(=O)OC)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H24FNO4/c1-14-5-11-18(12-6-14)26-19-13-15(2)20(23(27)29-3)21(22(19)24(28)30-4)16-7-9-17(25)10-8-16/h5-13,20-21,26H,1-4H3/t20-,21-/m0/s1
InChIKeyNBRAHZGCBSZXDC-SFTDATJTSA-N
MW409.46 g/mol
LogP4.51
Rot. Bonds5

About dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate

dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 981497) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID981497
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Namedimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)[C@H](C(=O)OC)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H24FNO4/c1-14-5-11-18(12-6-14)26-19-13-15(2)20(23(27)29-3)21(22(19)24(28)30-4)16-7-9-17(25)10-8-16/h5-13,20-21,26H,1-4H3/t20-,21-/m0/s1
InChIKeyNBRAHZGCBSZXDC-SFTDATJTSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate (CID 981497) is dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate is COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)[C@H](C(=O)OC)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is NBRAHZGCBSZXDC-SFTDATJTSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-14-5-11-18(12-6-14)26-19-13-15(2)20(23(27)29-3)21(22(19)24(28)30-4)16-7-9-17(25)10-8-16/h5-13,20-21,26H,1-4H3/t20-,21-/m0/s1.
What are the key properties of dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate?
dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 409.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 981497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).