2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile

C23H25NO — CID 137445709

IUPAC2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile
SMILESCc1ccc(C2CCc3c(ccc4c3CCC(C)(C)O4)C2)c(C#N)c1
InChIInChI=1S/C23H25NO/c1-15-4-7-19(18(12-15)14-24)16-5-8-20-17(13-16)6-9-22-21(20)10-11-23(2,3)25-22/h4,6-7,9,12,16H,5,8,10-11,13H2,1-3H3
InChIKeyPTDRWQNAXOTKKR-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.24
Rot. Bonds1

About 2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile

2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile (PubChem CID 137445709) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile
PubChem CID137445709
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile
SMILESCc1ccc(C2CCc3c(ccc4c3CCC(C)(C)O4)C2)c(C#N)c1
InChIInChI=1S/C23H25NO/c1-15-4-7-19(18(12-15)14-24)16-5-8-20-17(13-16)6-9-22-21(20)10-11-23(2,3)25-22/h4,6-7,9,12,16H,5,8,10-11,13H2,1-3H3
InChIKeyPTDRWQNAXOTKKR-UHFFFAOYSA-N
XLogP5.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-methoxy-2-methylphenol
CID 152894090
3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene
CID 134418724
5-methyl-2-pyrrolidin-3-ylbenzonitrile
CID 130002472
2-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-5-ethoxyphenol;4-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-ethoxyphenol;2-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-5-ethylphenol;2-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-5-methylphenol
CID 167702494
2-[(3R)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl]-5-methylphenol;5-ethoxy-2-[(3R)-5-methoxy-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl]phenol;2-[(3R)-5-methoxy-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl]-5-propoxyphenol
CID 158404911
6-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848301
2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine
CID 11806168
2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile
CID 171960423
5-bromo-2,2-dimethyl-3,4-dihydrochromen-6-ol
CID 101113077
2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile
CID 59113730
2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile
CID 22045336
4-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-2-yl)phenol
CID 163026721

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile?
The IUPAC name of 2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile (CID 137445709) is 2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile?
The canonical SMILES for 2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile is Cc1ccc(C2CCc3c(ccc4c3CCC(C)(C)O4)C2)c(C#N)c1.
What is the InChIKey of 2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile?
The InChIKey is PTDRWQNAXOTKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO/c1-15-4-7-19(18(12-15)14-24)16-5-8-20-17(13-16)6-9-22-21(20)10-11-23(2,3)25-22/h4,6-7,9,12,16H,5,8,10-11,13H2,1-3H3.
What are the key properties of 2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile?
2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile has a molecular weight of 331.46 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-1,2,7,8,9,10-hexahydrobenzo[f]chromen-8-yl)-5-methylbenzonitrile is sourced from PubChem (CID 137445709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).