3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C21H26O — CID 127044323

IUPAC3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESc1ccc(CCCOCc2ccc3c(c2)CCCCC3)cc1
InChIInChI=1S/C21H26O/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/h1,3-4,8-9,13-14,16H,2,5-7,10-12,15,17H2
InChIKeySEBDVJHZNDFSMA-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.10
Rot. Bonds6

About 3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 127044323) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID127044323
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESc1ccc(CCCOCc2ccc3c(c2)CCCCC3)cc1
InChIInChI=1S/C21H26O/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/h1,3-4,8-9,13-14,16H,2,5-7,10-12,15,17H2
InChIKeySEBDVJHZNDFSMA-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.10
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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Naphthalan
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4,4-Bis(methoxymethyl)biphenyl
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4-(Methoxy-phenyl-methyl)-biphenyl
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CID 11086763

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 127044323) is 3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is c1ccc(CCCOCc2ccc3c(c2)CCCCC3)cc1.
What is the InChIKey of 3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is SEBDVJHZNDFSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/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/h1,3-4,8-9,13-14,16H,2,5-7,10-12,15,17H2.
What are the key properties of 3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 294.44 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropoxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 127044323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).