5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene

C24H26O — CID 141373591

IUPAC5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene
SMILESCCCCC#CC1=C(c2ccccc2)CCCc2cc(OC)ccc21
InChIInChI=1S/C24H26O/c1-3-4-5-9-14-24-22(19-11-7-6-8-12-19)15-10-13-20-18-21(25-2)16-17-23(20)24/h6-8,11-12,16-18H,3-5,10,13,15H2,1-2H3
InChIKeyRDBDHMUNGKCJTA-UHFFFAOYSA-N
MW330.47 g/mol
LogP6.14
Rot. Bonds4

About 5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene

5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene (PubChem CID 141373591) has the molecular formula C24H26O and a molecular weight of 330.47 g/mol. Its IUPAC name is 5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene.

Molecular Properties

Compound Name5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene
PubChem CID141373591
Molecular FormulaC24H26O
Molecular Weight330.47 g/mol
Exact Mass330.20
IUPAC Name5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene
SMILESCCCCC#CC1=C(c2ccccc2)CCCc2cc(OC)ccc21
InChIInChI=1S/C24H26O/c1-3-4-5-9-14-24-22(19-11-7-6-8-12-19)15-10-13-20-18-21(25-2)16-17-23(20)24/h6-8,11-12,16-18H,3-5,10,13,15H2,1-2H3
InChIKeyRDBDHMUNGKCJTA-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene
CID 141373616
1-methoxy-4-(2-phenylcyclopenten-1-yl)benzene
CID 13444266
2-butyl-1-hex-1-ynyl-4-methoxybenzene
CID 10752845
5-ethenyl-6-(4-ethoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulene
CID 68754223
2-methoxy-6-(4-methoxyphenyl)-5-prop-2-enyl-8,9-dihydro-7H-benzo[7]annulene
CID 68731270
4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene
CID 10670225
butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate
CID 11324732
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
6-[6-(4-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexan-1-ol
CID 70651839
1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene
CID 10907591
3-methoxy-7-octadecyl-5,6-dihydrobenzo[c]xanthen-12-ium perchlorate
CID 10508037

Frequently Asked Questions

What is the IUPAC name of 5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene?
The IUPAC name of 5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene (CID 141373591) is 5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene.
What is the SMILES notation for 5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene?
The canonical SMILES for 5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene is CCCCC#CC1=C(c2ccccc2)CCCc2cc(OC)ccc21.
What is the InChIKey of 5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene?
The InChIKey is RDBDHMUNGKCJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O/c1-3-4-5-9-14-24-22(19-11-7-6-8-12-19)15-10-13-20-18-21(25-2)16-17-23(20)24/h6-8,11-12,16-18H,3-5,10,13,15H2,1-2H3.
What are the key properties of 5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene?
5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene has a molecular weight of 330.47 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene is sourced from PubChem (CID 141373591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).