1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene

C27H40O2 — CID 171405837

IUPAC1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene
SMILESCCCCCCCCCCCC(C)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C27H40O2/c1-5-6-7-8-9-10-11-12-13-22-27(2,23-14-18-25(28-3)19-15-23)24-16-20-26(29-4)21-17-24/h14-21H,5-13,22H2,1-4H3
InChIKeyNAQKBJQCGJLCNG-UHFFFAOYSA-N
MW396.62 g/mol
LogP7.93
Rot. Bonds14

About 1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene

1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene (PubChem CID 171405837) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene
PubChem CID171405837
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene
SMILESCCCCCCCCCCCC(C)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C27H40O2/c1-5-6-7-8-9-10-11-12-13-22-27(2,23-14-18-25(28-3)19-15-23)24-16-20-26(29-4)21-17-24/h14-21H,5-13,22H2,1-4H3
InChIKeyNAQKBJQCGJLCNG-UHFFFAOYSA-N
XLogP7.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)heptan-2-amine
CID 62621826
2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol
CID 139685224
1-methoxy-4-[2-(4-methoxy-3-methylphenyl)decan-2-yl]-2-methylbenzene
CID 171057442
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate
CID 91405269
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene
CID 14418967
5-(4-methoxyphenyl)nonan-5-ol
CID 15695648
4-(2-phenyloctan-2-yl)phenol
CID 174541966
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]decan-2-yl]phenyl]methyl]aniline
CID 22315979
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline
CID 22316084
1-methoxy-4-tetradecoxybenzene
CID 91712423
2-(4-methoxyphenyl)pentan-2-amine
CID 43810210
1-[2,4-bis(4-methoxyphenyl)-4-methylpentan-2-yl]-4-methoxybenzene
CID 633671

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene?
The IUPAC name of 1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene (CID 171405837) is 1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene.
What is the SMILES notation for 1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene?
The canonical SMILES for 1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene is CCCCCCCCCCCC(C)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene?
The InChIKey is NAQKBJQCGJLCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-5-6-7-8-9-10-11-12-13-22-27(2,23-14-18-25(28-3)19-15-23)24-16-20-26(29-4)21-17-24/h14-21H,5-13,22H2,1-4H3.
What are the key properties of 1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene?
1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene has a molecular weight of 396.62 g/mol, XLogP of 7.93, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene is sourced from PubChem (CID 171405837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).