9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene

C21H22O — CID 155930355

IUPAC9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene
SMILESCOc1ccc(-c2ccc3c(c2)C2=CCCC2CCC3)cc1
InChIInChI=1S/C21H22O/c1-22-19-12-10-15(11-13-19)18-9-8-17-5-2-4-16-6-3-7-20(16)21(17)14-18/h7-14,16H,2-6H2,1H3
InChIKeyNSTHKIDOOPVOOP-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.49
Rot. Bonds2

About 9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene

9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene (PubChem CID 155930355) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene
PubChem CID155930355
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene
SMILESCOc1ccc(-c2ccc3c(c2)C2=CCCC2CCC3)cc1
InChIInChI=1S/C21H22O/c1-22-19-12-10-15(11-13-19)18-9-8-17-5-2-4-16-6-3-7-20(16)21(17)14-18/h7-14,16H,2-6H2,1H3
InChIKeyNSTHKIDOOPVOOP-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(7-methoxy-3,4-dihydronaphthalen-1-yl)piperidine;hydrochloride
CID 139664606
5-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 174495495
2,7-bis(4-methoxyphenyl)-9H-fluorene
CID 67050058
6-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 20500036
methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
CID 138754844
1-cyclohexyl-4-(4-methoxyphenyl)benzene;ethene
CID 144983864
methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
CID 22989937
1-methoxy-5-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 155221844
1-methoxy-2,4-bis(4-methoxyphenyl)benzene
CID 102598609
6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine
CID 139041670
7-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 69455047
6-(4-methoxyphenyl)-3-methyl-1H-indene
CID 10955553

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene?
The IUPAC name of 9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene (CID 155930355) is 9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene.
What is the SMILES notation for 9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene?
The canonical SMILES for 9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene is COc1ccc(-c2ccc3c(c2)C2=CCCC2CCC3)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene?
The InChIKey is NSTHKIDOOPVOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c1-22-19-12-10-15(11-13-19)18-9-8-17-5-2-4-16-6-3-7-20(16)21(17)14-18/h7-14,16H,2-6H2,1H3.
What are the key properties of 9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene?
9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene has a molecular weight of 290.41 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-2,3,3a,4,5,6-hexahydrobenzo[e]azulene is sourced from PubChem (CID 155930355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).