4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene

C42H70O — CID 175374768

IUPAC4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene
SMILESCCCCCCCCCCCC(CCC)(OC(CCC)(CCCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H70O/c1-5-9-11-13-15-17-19-21-29-37-41(35-7-3,39-31-25-23-26-32-39)43-42(36-8-4,40-33-27-24-28-34-40)38-30-22-20-18-16-14-12-10-6-2/h23-28,31-34H,5-22,29-30,35-38H2,1-4H3
InChIKeyFWJXJOJOMNHHHY-UHFFFAOYSA-N
MW591.02 g/mol
LogP14.24
Rot. Bonds28

About 4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene

4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene (PubChem CID 175374768) has the molecular formula C42H70O and a molecular weight of 591.02 g/mol. Its IUPAC name is 4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene.

Molecular Properties

Compound Name4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene
PubChem CID175374768
Molecular FormulaC42H70O
Molecular Weight591.02 g/mol
Exact Mass590.54
IUPAC Name4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene
SMILESCCCCCCCCCCCC(CCC)(OC(CCC)(CCCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H70O/c1-5-9-11-13-15-17-19-21-29-37-41(35-7-3,39-31-25-23-26-32-39)43-42(36-8-4,40-33-27-24-28-34-40)38-30-22-20-18-16-14-12-10-6-2/h23-28,31-34H,5-22,29-30,35-38H2,1-4H3
InChIKeyFWJXJOJOMNHHHY-UHFFFAOYSA-N
XLogP14.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.02
LogP ≤ 514.24
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 154126549
2-ethoxy-2-phenyldecan-1-ol
CID 66778528
15-phenylnonacosan-15-ylbenzene
CID 141310981
1,1-diphenyldodecan-1-amine
CID 19925745
5-butylhexadecan-5-ylbenzene
CID 173084700
CID 19392003
CID 19392003
1,1-difluoroheptylbenzene
CID 12070547
(1-ethoxy-1-phenyldecyl)benzene
CID 150440609
[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
CID 175936461
1,1-diphenylhexan-1-amine
CID 20568221
2-phenyldecan-2-amine
CID 63408050
5-phenyltetradecan-5-ol
CID 175223116

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene?
The IUPAC name of 4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene (CID 175374768) is 4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene.
What is the SMILES notation for 4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene?
The canonical SMILES for 4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene is CCCCCCCCCCCC(CCC)(OC(CCC)(CCCCCCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene?
The InChIKey is FWJXJOJOMNHHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O/c1-5-9-11-13-15-17-19-21-29-37-41(35-7-3,39-31-25-23-26-32-39)43-42(36-8-4,40-33-27-24-28-34-40)38-30-22-20-18-16-14-12-10-6-2/h23-28,31-34H,5-22,29-30,35-38H2,1-4H3.
What are the key properties of 4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene?
4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene has a molecular weight of 591.02 g/mol, XLogP of 14.24, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene is sourced from PubChem (CID 175374768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).