1-octadecoxy-2-phenylbenzene

C30H46O — CID 70983974

IUPAC1-octadecoxy-2-phenylbenzene
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C30H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-31-30-26-21-20-25-29(30)28-23-18-17-19-24-28/h17-21,23-26H,2-16,22,27H2,1H3
InChIKeyAKCXROJHRKNDNH-UHFFFAOYSA-N
MW422.70 g/mol
LogP9.99
Rot. Bonds19

About 1-octadecoxy-2-phenylbenzene

1-octadecoxy-2-phenylbenzene (PubChem CID 70983974) has the molecular formula C30H46O and a molecular weight of 422.70 g/mol. Its IUPAC name is 1-octadecoxy-2-phenylbenzene.

Molecular Properties

Compound Name1-octadecoxy-2-phenylbenzene
PubChem CID70983974
Molecular FormulaC30H46O
Molecular Weight422.70 g/mol
Exact Mass422.35
IUPAC Name1-octadecoxy-2-phenylbenzene
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C30H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-31-30-26-21-20-25-29(30)28-23-18-17-19-24-28/h17-21,23-26H,2-16,22,27H2,1H3
InChIKeyAKCXROJHRKNDNH-UHFFFAOYSA-N
XLogP9.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 59.99
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

1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
1-heptoxy-2,3-diphenylbenzene
CID 91223664
1-(8-chlorooctoxy)-2-phenylbenzene
CID 70493005
2-decoxy-6-phenylbenzonitrile
CID 70475656
N-methyl-5-(2-phenylphenoxy)pentan-1-amine
CID 3079490
4-(2-nonoxyphenyl)benzamide
CID 67822371
N,N-dimethyl-4-(2-phenylphenoxy)butan-1-amine
CID 2182223
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
dimethyl-octoxy-(2-phenylphenoxy)silane
CID 91734404
dodecoxy-dimethyl-(2-phenylphenoxy)silane
CID 91744976
2-decoxy-6-phenylbenzoyl chloride
CID 54019687
decoxy-diethyl-(2-phenylphenoxy)silane
CID 91736067

Frequently Asked Questions

What is the IUPAC name of 1-octadecoxy-2-phenylbenzene?
The IUPAC name of 1-octadecoxy-2-phenylbenzene (CID 70983974) is 1-octadecoxy-2-phenylbenzene.
What is the SMILES notation for 1-octadecoxy-2-phenylbenzene?
The canonical SMILES for 1-octadecoxy-2-phenylbenzene is CCCCCCCCCCCCCCCCCCOc1ccccc1-c1ccccc1.
What is the InChIKey of 1-octadecoxy-2-phenylbenzene?
The InChIKey is AKCXROJHRKNDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-31-30-26-21-20-25-29(30)28-23-18-17-19-24-28/h17-21,23-26H,2-16,22,27H2,1H3.
What are the key properties of 1-octadecoxy-2-phenylbenzene?
1-octadecoxy-2-phenylbenzene has a molecular weight of 422.70 g/mol, XLogP of 9.99, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecoxy-2-phenylbenzene is sourced from PubChem (CID 70983974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).