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

C25H26N2O3 — CID 142783106

IUPAC5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(-c2ccccc2)c1
InChIInChI=1S/C25H26N2O3/c1-24(2,16-26)21-12-11-19(14-20(21)17-8-6-5-7-9-17)25(30-4)15-18(23(27)28)10-13-22(25)29-3/h5-14H,15H2,1-4H3,(H2,27,28)
InChIKeyVIDCVNCENZQSIB-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.34
Rot. Bonds6

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

5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 142783106) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
PubChem CID142783106
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(-c2ccccc2)c1
InChIInChI=1S/C25H26N2O3/c1-24(2,16-26)21-12-11-19(14-20(21)17-8-6-5-7-9-17)25(30-4)15-18(23(27)28)10-13-22(25)29-3/h5-14H,15H2,1-4H3,(H2,27,28)
InChIKeyVIDCVNCENZQSIB-UHFFFAOYSA-N
XLogP4.34
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(2-Cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783103
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-(3-Cyano-4-phenylphenyl)-2-ethyloxane-4-carboxamide
CID 66647139
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-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783107
5-[4-(1-Amino-2-methylpropan-2-yl)-3-ethylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783108
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
5-[3-Bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783114
5-[3-Chloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783115

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (CID 142783106) is 5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is COC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(-c2ccccc2)c1.
What is the InChIKey of 5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The InChIKey is VIDCVNCENZQSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-24(2,16-26)21-12-11-19(14-20(21)17-8-6-5-7-9-17)25(30-4)15-18(23(27)28)10-13-22(25)29-3/h5-14H,15H2,1-4H3,(H2,27,28).
What are the key properties of 5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
5-[4-(2-cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 4.34, 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-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142783106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).