1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene

C26H30O — CID 175400053

IUPAC1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene
SMILESCCCCCCCCOc1ccc(C2Cc3cccc4cccc2c34)cc1
InChIInChI=1S/C26H30O/c1-2-3-4-5-6-7-18-27-23-16-14-20(15-17-23)25-19-22-12-8-10-21-11-9-13-24(25)26(21)22/h8-17,25H,2-7,18-19H2,1H3
InChIKeyQXLLLEXRFLJGHB-UHFFFAOYSA-N
MW358.53 g/mol
LogP7.27
Rot. Bonds9

About 1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene

1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene (PubChem CID 175400053) has the molecular formula C26H30O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene.

Molecular Properties

Compound Name1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene
PubChem CID175400053
Molecular FormulaC26H30O
Molecular Weight358.53 g/mol
Exact Mass358.23
IUPAC Name1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene
SMILESCCCCCCCCOc1ccc(C2Cc3cccc4cccc2c34)cc1
InChIInChI=1S/C26H30O/c1-2-3-4-5-6-7-18-27-23-16-14-20(15-17-23)25-19-22-12-8-10-21-11-9-13-24(25)26(21)22/h8-17,25H,2-7,18-19H2,1H3
InChIKeyQXLLLEXRFLJGHB-UHFFFAOYSA-N
XLogP7.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 57.27
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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CID 57023723
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1,4-dipentoxybenzene
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(3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 98117431
3-(4-hexoxyphenyl)piperidine-2,6-dione
CID 172584857
1-methoxy-4-tetradecoxybenzene
CID 91712423
7-hexoxybicyclo[4.2.0]octa-1,3,5-triene
CID 122208722
1-cyclohexyl-4-heptoxybenzene
CID 56628106
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of 1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene?
The IUPAC name of 1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene (CID 175400053) is 1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene.
What is the SMILES notation for 1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene?
The canonical SMILES for 1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene is CCCCCCCCOc1ccc(C2Cc3cccc4cccc2c34)cc1.
What is the InChIKey of 1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene?
The InChIKey is QXLLLEXRFLJGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O/c1-2-3-4-5-6-7-18-27-23-16-14-20(15-17-23)25-19-22-12-8-10-21-11-9-13-24(25)26(21)22/h8-17,25H,2-7,18-19H2,1H3.
What are the key properties of 1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene?
1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene has a molecular weight of 358.53 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene is sourced from PubChem (CID 175400053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).