1-(2-phenyltridecoxy)tridecan-2-ylbenzene

C38H62O — CID 175374761

IUPAC1-(2-phenyltridecoxy)tridecan-2-ylbenzene
SMILESCCCCCCCCCCCC(COCC(CCCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H62O/c1-3-5-7-9-11-13-15-17-21-31-37(35-27-23-19-24-28-35)33-39-34-38(36-29-25-20-26-30-36)32-22-18-16-14-12-10-8-6-4-2/h19-20,23-30,37-38H,3-18,21-22,31-34H2,1-2H3
InChIKeyDZBQYLFWZBIGIK-UHFFFAOYSA-N
MW534.91 g/mol
LogP12.41
Rot. Bonds26

About 1-(2-phenyltridecoxy)tridecan-2-ylbenzene

1-(2-phenyltridecoxy)tridecan-2-ylbenzene (PubChem CID 175374761) has the molecular formula C38H62O and a molecular weight of 534.91 g/mol. Its IUPAC name is 1-(2-phenyltridecoxy)tridecan-2-ylbenzene.

Molecular Properties

Compound Name1-(2-phenyltridecoxy)tridecan-2-ylbenzene
PubChem CID175374761
Molecular FormulaC38H62O
Molecular Weight534.91 g/mol
Exact Mass534.48
IUPAC Name1-(2-phenyltridecoxy)tridecan-2-ylbenzene
SMILESCCCCCCCCCCCC(COCC(CCCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H62O/c1-3-5-7-9-11-13-15-17-21-31-37(35-27-23-19-24-28-35)33-39-34-38(36-29-25-20-26-30-36)32-22-18-16-14-12-10-8-6-4-2/h19-20,23-30,37-38H,3-18,21-22,31-34H2,1-2H3
InChIKeyDZBQYLFWZBIGIK-UHFFFAOYSA-N
XLogP12.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.91
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-phenyltridecoxy)tridecan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
octan-3-ylbenzene
CID 519547
10-phenyltetradecan-5-ylbenzene
CID 22891787
2-phenylheptyl hydrogen carbonate
CID 67179630
1-chlorooctan-2-ylbenzene
CID 66033446
1-bromododecan-2-ylbenzene
CID 66043461
2-phenylundecan-1-amine
CID 57256894
(1-pentyl-3-phenylheptyl)benzene
CID 154153436
1-phenylundecan-2-ylbenzene
CID 22919994
3-phenylundecan-1-ol
CID 101150144
1-phenyltridecan-2-ylbenzene
CID 22919631

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyltridecoxy)tridecan-2-ylbenzene?
The IUPAC name of 1-(2-phenyltridecoxy)tridecan-2-ylbenzene (CID 175374761) is 1-(2-phenyltridecoxy)tridecan-2-ylbenzene.
What is the SMILES notation for 1-(2-phenyltridecoxy)tridecan-2-ylbenzene?
The canonical SMILES for 1-(2-phenyltridecoxy)tridecan-2-ylbenzene is CCCCCCCCCCCC(COCC(CCCCCCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-phenyltridecoxy)tridecan-2-ylbenzene?
The InChIKey is DZBQYLFWZBIGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O/c1-3-5-7-9-11-13-15-17-21-31-37(35-27-23-19-24-28-35)33-39-34-38(36-29-25-20-26-30-36)32-22-18-16-14-12-10-8-6-4-2/h19-20,23-30,37-38H,3-18,21-22,31-34H2,1-2H3.
What are the key properties of 1-(2-phenyltridecoxy)tridecan-2-ylbenzene?
1-(2-phenyltridecoxy)tridecan-2-ylbenzene has a molecular weight of 534.91 g/mol, XLogP of 12.41, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyltridecoxy)tridecan-2-ylbenzene is sourced from PubChem (CID 175374761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).