5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide

C26H28N2O3 — CID 142783098

About 5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide

5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 142783098) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 142783098
• Molecular Formula: C26H28N2O3
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.21
• IUPAC Name: 5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
• SMILES: COC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(-c2ccc(C)cc2)c1
• InChI: InChI=1S/C26H28N2O3/c1-17-6-8-18(9-7-17)21-14-20(11-12-22(21)25(2,3)16-27)26(31-5)15-19(24(28)29)10-13-23(26)30-4/h6-14H,15H2,1-5H3,(H2,28,29)
• InChIKey: KBZQWQOIEBAJRX-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 85.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (CID 142783098) is 5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for 5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for 5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is COC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(-c2ccc(C)cc2)c1.

What is the InChIKey of 5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?

The InChIKey is KBZQWQOIEBAJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-17-6-8-18(9-7-17)21-14-20(11-12-22(21)25(2,3)16-27)26(31-5)15-19(24(28)29)10-13-23(26)30-4/h6-14H,15H2,1-5H3,(H2,28,29).

What are the key properties of 5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?

5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142783098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).