1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene

C33H36O — CID 121399626

IUPAC1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene
SMILESCCCCCOc1ccc(C(C)(C)c2ccc(C)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C33H36O/c1-5-6-13-22-34-32-21-20-29(24-31(32)27-16-11-8-12-17-27)33(3,4)28-19-18-25(2)30(23-28)26-14-9-7-10-15-26/h7-12,14-21,23-24H,5-6,13,22H2,1-4H3
InChIKeyISNOLVHHWWDDIC-UHFFFAOYSA-N
MW448.65 g/mol
LogP9.22
Rot. Bonds9

About 1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene

1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene (PubChem CID 121399626) has the molecular formula C33H36O and a molecular weight of 448.65 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene.

Molecular Properties

Compound Name1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene
PubChem CID121399626
Molecular FormulaC33H36O
Molecular Weight448.65 g/mol
Exact Mass448.28
IUPAC Name1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene
SMILESCCCCCOc1ccc(C(C)(C)c2ccc(C)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C33H36O/c1-5-6-13-22-34-32-21-20-29(24-31(32)27-16-11-8-12-17-27)33(3,4)28-19-18-25(2)30(23-28)26-14-9-7-10-15-26/h7-12,14-21,23-24H,5-6,13,22H2,1-4H3
InChIKeyISNOLVHHWWDDIC-UHFFFAOYSA-N
XLogP9.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 59.22
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-methyl-4-[2-(4-methyl-3-phenylphenyl)propan-2-yl]-2-phenylbenzene
CID 59814152
1-octadecoxy-2-phenylbenzene
CID 70983974
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate
CID 18755717
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
2-methyl-1-octoxy-4-phenylbenzene
CID 23393452
2-[4-[2-[4-(2-hydroxyethoxy)-3-(3-naphthalen-1-ylphenyl)phenyl]propan-2-yl]-2-(3-naphthalen-1-ylphenyl)phenoxy]ethanol
CID 176584477
3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol
CID 141468799
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
2-[3-(4-methyl-2-phenylphenoxy)propylamino]ethanol
CID 70495492
2-[4-[2-[4-[2-[2-[4-[2-[4-(2-hydroxyethoxy)-3-naphthalen-2-ylphenyl]propan-2-yl]-2-naphthalen-2-ylphenoxy]ethoxymethoxy]ethoxy]-3-naphthalen-2-ylphenyl]propan-2-yl]-2-naphthalen-2-ylphenoxy]ethanol
CID 167508101

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene?
The IUPAC name of 1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene (CID 121399626) is 1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene.
What is the SMILES notation for 1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene?
The canonical SMILES for 1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene is CCCCCOc1ccc(C(C)(C)c2ccc(C)c(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of 1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene?
The InChIKey is ISNOLVHHWWDDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O/c1-5-6-13-22-34-32-21-20-29(24-31(32)27-16-11-8-12-17-27)33(3,4)28-19-18-25(2)30(23-28)26-14-9-7-10-15-26/h7-12,14-21,23-24H,5-6,13,22H2,1-4H3.
What are the key properties of 1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene?
1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene has a molecular weight of 448.65 g/mol, XLogP of 9.22, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene is sourced from PubChem (CID 121399626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).