3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C23H26O — CID 127044324

IUPAC3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESC(/C=C/c1ccccc1)=C\COCc1ccc2c(c1)CCCCC2
InChIInChI=1S/C23H26O/c1-4-10-20(11-5-1)12-6-3-9-17-24-19-21-15-16-22-13-7-2-8-14-23(22)18-21/h1,3-6,9-12,15-16,18H,2,7-8,13-14,17,19H2/b9-3+,12-6+
InChIKeyYADRAWYTAVVEPK-XCCLWPCOSA-N
MW318.46 g/mol
LogP5.74
Rot. Bonds6

About 3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 127044324) has the molecular formula C23H26O and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID127044324
Molecular FormulaC23H26O
Molecular Weight318.46 g/mol
Exact Mass318.20
IUPAC Name3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESC(/C=C/c1ccccc1)=C\COCc1ccc2c(c1)CCCCC2
InChIInChI=1S/C23H26O/c1-4-10-20(11-5-1)12-6-3-9-17-24-19-21-15-16-22-13-7-2-8-14-23(22)18-21/h1,3-6,9-12,15-16,18H,2,7-8,13-14,17,19H2/b9-3+,12-6+
InChIKeyYADRAWYTAVVEPK-XCCLWPCOSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4-(2-Methylpropyl)benzyl propyl ether
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1-Naphthylmethyl methyl ether
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2-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-biphenyl
CID 18546500
2-(4-Biphenylyl)-2-methyloxirane
CID 149056
Naphthalan
CID 588214
4,4-Bis(methoxymethyl)biphenyl
CID 1519430
4-(Methoxy-phenyl-methyl)-biphenyl
CID 4408101
Diphenylmethyl propyl ether
CID 4651659
cis-1,4-Dibenzyloxy-2-butene
CID 11086763

Frequently Asked Questions

What is the IUPAC name of 3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 127044324) is 3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is C(/C=C/c1ccccc1)=C\COCc1ccc2c(c1)CCCCC2.
What is the InChIKey of 3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is YADRAWYTAVVEPK-XCCLWPCOSA-N. The full InChI is InChI=1S/C23H26O/c1-4-10-20(11-5-1)12-6-3-9-17-24-19-21-15-16-22-13-7-2-8-14-23(22)18-21/h1,3-6,9-12,15-16,18H,2,7-8,13-14,17,19H2/b9-3+,12-6+.
What are the key properties of 3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 318.46 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E,4E)-5-phenylpenta-2,4-dienoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 127044324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).