1-octadecyl-2-phenoxybenzene

C30H46O — CID 18944641

IUPAC1-octadecyl-2-phenoxybenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1Oc1ccccc1
InChIInChI=1S/C30H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-28-24-21-22-27-30(28)31-29-25-19-17-20-26-29/h17,19-22,24-27H,2-16,18,23H2,1H3
InChIKeyBKMJANZLJDQHPG-UHFFFAOYSA-N
MW422.70 g/mol
LogP10.28
Rot. Bonds19

About 1-octadecyl-2-phenoxybenzene

1-octadecyl-2-phenoxybenzene (PubChem CID 18944641) has the molecular formula C30H46O and a molecular weight of 422.70 g/mol. Its IUPAC name is 1-octadecyl-2-phenoxybenzene.

Molecular Properties

Compound Name1-octadecyl-2-phenoxybenzene
PubChem CID18944641
Molecular FormulaC30H46O
Molecular Weight422.70 g/mol
Exact Mass422.35
IUPAC Name1-octadecyl-2-phenoxybenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1Oc1ccccc1
InChIInChI=1S/C30H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-28-24-21-22-27-30(28)31-29-25-19-17-20-26-29/h17,19-22,24-27H,2-16,18,23H2,1H3
InChIKeyBKMJANZLJDQHPG-UHFFFAOYSA-N
XLogP10.28
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 ≤ 510.28
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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Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-2-phenoxybenzene?
The IUPAC name of 1-octadecyl-2-phenoxybenzene (CID 18944641) is 1-octadecyl-2-phenoxybenzene.
What is the SMILES notation for 1-octadecyl-2-phenoxybenzene?
The canonical SMILES for 1-octadecyl-2-phenoxybenzene is CCCCCCCCCCCCCCCCCCc1ccccc1Oc1ccccc1.
What is the InChIKey of 1-octadecyl-2-phenoxybenzene?
The InChIKey is BKMJANZLJDQHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-28-24-21-22-27-30(28)31-29-25-19-17-20-26-29/h17,19-22,24-27H,2-16,18,23H2,1H3.
What are the key properties of 1-octadecyl-2-phenoxybenzene?
1-octadecyl-2-phenoxybenzene has a molecular weight of 422.70 g/mol, XLogP of 10.28, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-2-phenoxybenzene is sourced from PubChem (CID 18944641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).