dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate

C24H28N2O4 — CID 19907658

IUPACdimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)cc2)CC(C(=O)OC)C(Nc2ccc(C)cc2)C1
InChIInChI=1S/C24H28N2O4/c1-15-5-9-17(10-6-15)25-21-13-20(24(28)30-4)22(14-19(21)23(27)29-3)26-18-11-7-16(2)8-12-18/h5-12,19,21,25-26H,13-14H2,1-4H3
InChIKeyOKLCPUGNVLGSOO-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.21
Rot. Bonds6

About dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate

dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate (PubChem CID 19907658) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate
PubChem CID19907658
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namedimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)cc2)CC(C(=O)OC)C(Nc2ccc(C)cc2)C1
InChIInChI=1S/C24H28N2O4/c1-15-5-9-17(10-6-15)25-21-13-20(24(28)30-4)22(14-19(21)23(27)29-3)26-18-11-7-16(2)8-12-18/h5-12,19,21,25-26H,13-14H2,1-4H3
InChIKeyOKLCPUGNVLGSOO-UHFFFAOYSA-N
XLogP4.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate (CID 19907658) is dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate is COC(=O)C1=C(Nc2ccc(C)cc2)CC(C(=O)OC)C(Nc2ccc(C)cc2)C1.
What is the InChIKey of dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate?
The InChIKey is OKLCPUGNVLGSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-15-5-9-17(10-6-15)25-21-13-20(24(28)30-4)22(14-19(21)23(27)29-3)26-18-11-7-16(2)8-12-18/h5-12,19,21,25-26H,13-14H2,1-4H3.
What are the key properties of dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate?
dimethyl 2,5-bis(4-methylanilino)cyclohexene-1,4-dicarboxylate has a molecular weight of 408.50 g/mol, XLogP of 4.21, 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-methylanilino)cyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 19907658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).