4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile

C26H27NO — CID 141432502

IUPAC4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1-c1c(C)cc(C)c2c1CC[C@@H]2OC1=CCCC=C1
InChIInChI=1S/C26H27NO/c1-16-12-17(2)26(24-18(3)13-20(15-27)14-19(24)4)22-10-11-23(25(16)22)28-21-8-6-5-7-9-21/h6,8-9,12-14,23H,5,7,10-11H2,1-4H3/t23-/m0/s1
InChIKeyMVKQXVFPFKVWJJ-QHCPKHFHSA-N
MW369.51 g/mol
LogP6.70
Rot. Bonds3

About 4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile

4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile (PubChem CID 141432502) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile
PubChem CID141432502
Molecular FormulaC26H27NO
Molecular Weight369.51 g/mol
Exact Mass369.21
IUPAC Name4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1-c1c(C)cc(C)c2c1CC[C@@H]2OC1=CCCC=C1
InChIInChI=1S/C26H27NO/c1-16-12-17(2)26(24-18(3)13-20(15-27)14-19(24)4)22-10-11-23(25(16)22)28-21-8-6-5-7-9-21/h6,8-9,12-14,23H,5,7,10-11H2,1-4H3/t23-/m0/s1
InChIKeyMVKQXVFPFKVWJJ-QHCPKHFHSA-N
XLogP6.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohexa-1,5-dien-1-yloxycycloheptane;ethane
CID 178142033
4-cyclopentyloxy-3-methylbenzonitrile
CID 60929177
3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile
CID 79625538
(3R)-3-amino-7-methyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 131020030
2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 123186338
2-cyclopentyloxy-6-methylpyridine-4-carbonitrile
CID 114766754
4-(3,5-dimethylphenyl)-3,5-dimethylbenzonitrile
CID 90908719
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile
CID 65456566
3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826695
5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 71371462
2-chloro-4-cyclohexyloxy-3-methylbenzonitrile
CID 166111908

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile (CID 141432502) is 4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1-c1c(C)cc(C)c2c1CC[C@@H]2OC1=CCCC=C1.
What is the InChIKey of 4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile?
The InChIKey is MVKQXVFPFKVWJJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27NO/c1-16-12-17(2)26(24-18(3)13-20(15-27)14-19(24)4)22-10-11-23(25(16)22)28-21-8-6-5-7-9-21/h6,8-9,12-14,23H,5,7,10-11H2,1-4H3/t23-/m0/s1.
What are the key properties of 4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile?
4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile has a molecular weight of 369.51 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-cyclohexa-1,5-dien-1-yloxy-5,7-dimethyl-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 141432502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).