4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile

C20H21NO2 — CID 11449655

IUPAC4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile
SMILESCc1c(C)c2c(c(-c3ccc(C#N)cc3)c1O)CCC(C)(C)O2
InChIInChI=1S/C20H21NO2/c1-12-13(2)19-16(9-10-20(3,4)23-19)17(18(12)22)15-7-5-14(11-21)6-8-15/h5-8,22H,9-10H2,1-4H3
InChIKeyLDASGCWUHPXPRV-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.65
Rot. Bonds1

About 4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile

4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile (PubChem CID 11449655) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile
PubChem CID11449655
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile
SMILESCc1c(C)c2c(c(-c3ccc(C#N)cc3)c1O)CCC(C)(C)O2
InChIInChI=1S/C20H21NO2/c1-12-13(2)19-16(9-10-20(3,4)23-19)17(18(12)22)15-7-5-14(11-21)6-8-15/h5-8,22H,9-10H2,1-4H3
InChIKeyLDASGCWUHPXPRV-UHFFFAOYSA-N
XLogP4.65
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile?
The IUPAC name of 4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile (CID 11449655) is 4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile.
What is the SMILES notation for 4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile?
The canonical SMILES for 4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile is Cc1c(C)c2c(c(-c3ccc(C#N)cc3)c1O)CCC(C)(C)O2.
What is the InChIKey of 4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile?
The InChIKey is LDASGCWUHPXPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-12-13(2)19-16(9-10-20(3,4)23-19)17(18(12)22)15-7-5-14(11-21)6-8-15/h5-8,22H,9-10H2,1-4H3.
What are the key properties of 4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile?
4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile has a molecular weight of 307.39 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)benzonitrile is sourced from PubChem (CID 11449655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).