3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran

C29H32O — CID 70937762

IUPAC3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran
SMILESCC=Cc1oc2ccccc2c1-c1ccc2cc(CCCCCCCC)ccc2c1
InChIInChI=1S/C29H32O/c1-3-5-6-7-8-9-13-22-16-17-24-21-25(19-18-23(24)20-22)29-26-14-10-11-15-27(26)30-28(29)12-4-2/h4,10-12,14-21H,3,5-9,13H2,1-2H3
InChIKeyCYBJMFBPIFTSEU-UHFFFAOYSA-N
MW396.57 g/mol
LogP9.19
Rot. Bonds9

About 3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran

3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran (PubChem CID 70937762) has the molecular formula C29H32O and a molecular weight of 396.57 g/mol. Its IUPAC name is 3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran.

Molecular Properties

Compound Name3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran
PubChem CID70937762
Molecular FormulaC29H32O
Molecular Weight396.57 g/mol
Exact Mass396.25
IUPAC Name3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran
SMILESCC=Cc1oc2ccccc2c1-c1ccc2cc(CCCCCCCC)ccc2c1
InChIInChI=1S/C29H32O/c1-3-5-6-7-8-9-13-22-16-17-24-21-25(19-18-23(24)20-22)29-26-14-10-11-15-27(26)30-28(29)12-4-2/h4,10-12,14-21H,3,5-9,13H2,1-2H3
InChIKeyCYBJMFBPIFTSEU-UHFFFAOYSA-N
XLogP9.19
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 59.19
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

9-naphthalen-2-yl-2-octylanthracene
CID 174689718
ethane;2-hexylnaphthalene
CID 142191207
2-octylanthracene
CID 23131226
2-pentylnaphthalene;prop-1-ene
CID 173098363
2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
2-but-3-enyl-6-(4-pentylphenyl)naphthalene
CID 139860505
5,11-bis(4-pentylphenyl)tetracene
CID 132571362
2-[(E)-henicos-13-enyl]naphthalene
CID 101307743
[4-[4-(6-hexylnaphthalen-2-yl)phenyl]phenyl]methanamine
CID 150718553
2-[(E)-docos-6-enyl]naphthalene
CID 101307769
2-[(E)-dodec-5-enyl]naphthalene
CID 101304407
2-dodecylxanthene-9-thione
CID 57217776

Frequently Asked Questions

What is the IUPAC name of 3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran?
The IUPAC name of 3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran (CID 70937762) is 3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran.
What is the SMILES notation for 3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran?
The canonical SMILES for 3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran is CC=Cc1oc2ccccc2c1-c1ccc2cc(CCCCCCCC)ccc2c1.
What is the InChIKey of 3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran?
The InChIKey is CYBJMFBPIFTSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O/c1-3-5-6-7-8-9-13-22-16-17-24-21-25(19-18-23(24)20-22)29-26-14-10-11-15-27(26)30-28(29)12-4-2/h4,10-12,14-21H,3,5-9,13H2,1-2H3.
What are the key properties of 3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran?
3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran has a molecular weight of 396.57 g/mol, XLogP of 9.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran is sourced from PubChem (CID 70937762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).