diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate

C26H29NO4 — CID 2831750

IUPACdiethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C26H29NO4/c1-5-30-25(28)22-18(4)16-21(27-20-14-12-17(3)13-15-20)24(26(29)31-6-2)23(22)19-10-8-7-9-11-19/h7-16,22-23,27H,5-6H2,1-4H3
InChIKeyUJADVRXWVUZLCB-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.15
Rot. Bonds7

About diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate

diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 2831750) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID2831750
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Namediethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C26H29NO4/c1-5-30-25(28)22-18(4)16-21(27-20-14-12-17(3)13-15-20)24(26(29)31-6-2)23(22)19-10-8-7-9-11-19/h7-16,22-23,27H,5-6H2,1-4H3
InChIKeyUJADVRXWVUZLCB-UHFFFAOYSA-N
XLogP5.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate (CID 2831750) is diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate is CCOC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is UJADVRXWVUZLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-5-30-25(28)22-18(4)16-21(27-20-14-12-17(3)13-15-20)24(26(29)31-6-2)23(22)19-10-8-7-9-11-19/h7-16,22-23,27H,5-6H2,1-4H3.
What are the key properties of diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate?
diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 419.52 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methyl-4-(4-methylanilino)-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 2831750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).