4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile

C23H23NO3 — CID 58515778

IUPAC4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile
SMILESCc1ccc(-c2ccc(C#N)cc2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H23NO3/c1-14-6-9-17(16-10-7-15(13-24)8-11-16)12-18(14)19-20(25)22(2,3)27-23(4,5)21(19)26/h6-12,25H,1-5H3
InChIKeyDEEYBOIENRYOGJ-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.96
Rot. Bonds2

About 4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile

4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile (PubChem CID 58515778) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile
PubChem CID58515778
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile
SMILESCc1ccc(-c2ccc(C#N)cc2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H23NO3/c1-14-6-9-17(16-10-7-15(13-24)8-11-16)12-18(14)19-20(25)22(2,3)27-23(4,5)21(19)26/h6-12,25H,1-5H3
InChIKeyDEEYBOIENRYOGJ-UHFFFAOYSA-N
XLogP4.96
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile
CID 58515890
4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one
CID 91504682
4-(2,6-dimethyl-4-phenylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 59562675
4-[4-(3,4-dichlorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 59562725
4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 70870973
4-[5-(3,5-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515683
4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515774
4-[4-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 59562620
3-(4-hydroxy-3-methylphenyl)-4-methylbenzonitrile
CID 134423454
4-hydroxy-5,5-dimethyl-3-(2-methyl-4-phenylphenyl)furan-2-one
CID 54703088
3-(4-cyanophenyl)-4-methylbenzamide
CID 154460991
4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile
CID 58061202

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile?
The IUPAC name of 4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile (CID 58515778) is 4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile?
The canonical SMILES for 4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile is Cc1ccc(-c2ccc(C#N)cc2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile?
The InChIKey is DEEYBOIENRYOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-14-6-9-17(16-10-7-15(13-24)8-11-16)12-18(14)19-20(25)22(2,3)27-23(4,5)21(19)26/h6-12,25H,1-5H3.
What are the key properties of 4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile?
4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile has a molecular weight of 361.44 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile is sourced from PubChem (CID 58515778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).