3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C21H24O — CID 127044322

IUPAC3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESC(=C/c1ccccc1)\COCc1ccc2c(c1)CCCCC2
InChIInChI=1S/C21H24O/c1-3-8-18(9-4-1)10-7-15-22-17-19-13-14-20-11-5-2-6-12-21(20)16-19/h1,3-4,7-10,13-14,16H,2,5-6,11-12,15,17H2/b10-7+
InChIKeySDTMQLAGKSQEEV-JXMROGBWSA-N
MW292.42 g/mol
LogP5.19
Rot. Bonds5

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

3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 127044322) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID127044322
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESC(=C/c1ccccc1)\COCc1ccc2c(c1)CCCCC2
InChIInChI=1S/C21H24O/c1-3-8-18(9-4-1)10-7-15-22-17-19-13-14-20-11-5-2-6-12-21(20)16-19/h1,3-4,7-10,13-14,16H,2,5-6,11-12,15,17H2/b10-7+
InChIKeySDTMQLAGKSQEEV-JXMROGBWSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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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-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 127044322) is 3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is C(=C/c1ccccc1)\COCc1ccc2c(c1)CCCCC2.
What is the InChIKey of 3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is SDTMQLAGKSQEEV-JXMROGBWSA-N. The full InChI is InChI=1S/C21H24O/c1-3-8-18(9-4-1)10-7-15-22-17-19-13-14-20-11-5-2-6-12-21(20)16-19/h1,3-4,7-10,13-14,16H,2,5-6,11-12,15,17H2/b10-7+.
What are the key properties of 3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 292.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-phenylprop-2-enoxy]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 127044322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).