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

C26H28N2O4 — CID 142783107

IUPAC5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(-c2ccc(OC)cc2)c1
InChIInChI=1S/C26H28N2O4/c1-25(2,16-27)22-12-9-19(14-21(22)17-6-10-20(30-3)11-7-17)26(32-5)15-18(24(28)29)8-13-23(26)31-4/h6-14H,15H2,1-5H3,(H2,28,29)
InChIKeyHIBHHMAIIVQURK-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.35
Rot. Bonds7

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

5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 142783107) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
PubChem CID142783107
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(-c2ccc(OC)cc2)c1
InChIInChI=1S/C26H28N2O4/c1-25(2,16-27)22-12-9-19(14-21(22)17-6-10-20(30-3)11-7-17)26(32-5)15-18(24(28)29)8-13-23(26)31-4/h6-14H,15H2,1-5H3,(H2,28,29)
InChIKeyHIBHHMAIIVQURK-UHFFFAOYSA-N
XLogP4.35
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cyano-2,6-bis(4-methoxyphenyl)-4-oxocyclohexanecarboxamide
CID 12423516
7-Cyano-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 132022695
5-[4-(1-Cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783104
5-[4-(2-Cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783120
2-[2-Cyano-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 68422533
2-[2-(2-Cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 68423965
2,3-Bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 118539878
5-[4-(2-Cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783098
5-[4-(2-Cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783100
5-[4-(2-Cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783106
5-[4-(1-Cyano-2-methylpropan-2-yl)-3-cyclopropylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783111
5-[4-(1-Cyanocyclohexyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783112

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (CID 142783107) is 5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)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(OC)cc2)c1.
What is the InChIKey of 5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The InChIKey is HIBHHMAIIVQURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-25(2,16-27)22-12-9-19(14-21(22)17-6-10-20(30-3)11-7-17)26(32-5)15-18(24(28)29)8-13-23(26)31-4/h6-14H,15H2,1-5H3,(H2,28,29).
What are the key properties of 5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142783107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).