2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene

C24H26O2 — CID 141373616

IUPAC2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene
SMILESCCCC#CC1=C(c2ccc(OC)cc2)CCCc2cc(OC)ccc21
InChIInChI=1S/C24H26O2/c1-4-5-6-9-24-22(18-11-13-20(25-2)14-12-18)10-7-8-19-17-21(26-3)15-16-23(19)24/h11-17H,4-5,7-8,10H2,1-3H3
InChIKeyDZLKDMUUPLNPPO-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.75
Rot. Bonds4

About 2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene

2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene (PubChem CID 141373616) has the molecular formula C24H26O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene.

Molecular Properties

Compound Name2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene
PubChem CID141373616
Molecular FormulaC24H26O2
Molecular Weight346.47 g/mol
Exact Mass346.19
IUPAC Name2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene
SMILESCCCC#CC1=C(c2ccc(OC)cc2)CCCc2cc(OC)ccc21
InChIInChI=1S/C24H26O2/c1-4-5-6-9-24-22(18-11-13-20(25-2)14-12-18)10-7-8-19-17-21(26-3)15-16-23(19)24/h11-17H,4-5,7-8,10H2,1-3H3
InChIKeyDZLKDMUUPLNPPO-UHFFFAOYSA-N
XLogP5.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene?
The IUPAC name of 2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene (CID 141373616) is 2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene.
What is the SMILES notation for 2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene?
The canonical SMILES for 2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene is CCCC#CC1=C(c2ccc(OC)cc2)CCCc2cc(OC)ccc21.
What is the InChIKey of 2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene?
The InChIKey is DZLKDMUUPLNPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2/c1-4-5-6-9-24-22(18-11-13-20(25-2)14-12-18)10-7-8-19-17-21(26-3)15-16-23(19)24/h11-17H,4-5,7-8,10H2,1-3H3.
What are the key properties of 2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene?
2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene has a molecular weight of 346.47 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(4-methoxyphenyl)-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulene is sourced from PubChem (CID 141373616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).