1,2-bis(1-phenylbutyl)-3-propylbenzene

C29H36 — CID 19981736

IUPAC1,2-bis(1-phenylbutyl)-3-propylbenzene
SMILESCCCc1cccc(C(CCC)c2ccccc2)c1C(CCC)c1ccccc1
InChIInChI=1S/C29H36/c1-4-14-25-21-13-22-28(26(15-5-2)23-17-9-7-10-18-23)29(25)27(16-6-3)24-19-11-8-12-20-24/h7-13,17-22,26-27H,4-6,14-16H2,1-3H3
InChIKeyOMDZZEBIYHEUQZ-UHFFFAOYSA-N
MW384.61 g/mol
LogP8.50
Rot. Bonds10

About 1,2-bis(1-phenylbutyl)-3-propylbenzene

1,2-bis(1-phenylbutyl)-3-propylbenzene (PubChem CID 19981736) has the molecular formula C29H36 and a molecular weight of 384.61 g/mol. Its IUPAC name is 1,2-bis(1-phenylbutyl)-3-propylbenzene.

Molecular Properties

Compound Name1,2-bis(1-phenylbutyl)-3-propylbenzene
PubChem CID19981736
Molecular FormulaC29H36
Molecular Weight384.61 g/mol
Exact Mass384.28
IUPAC Name1,2-bis(1-phenylbutyl)-3-propylbenzene
SMILESCCCc1cccc(C(CCC)c2ccccc2)c1C(CCC)c1ccccc1
InChIInChI=1S/C29H36/c1-4-14-25-21-13-22-28(26(15-5-2)23-17-9-7-10-18-23)29(25)27(16-6-3)24-19-11-8-12-20-24/h7-13,17-22,26-27H,4-6,14-16H2,1-3H3
InChIKeyOMDZZEBIYHEUQZ-UHFFFAOYSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-di(propan-2-yl)-3-propylbenzene;hydrogen peroxide
CID 172751409
2-(1-phenylbutyl)benzoic acid
CID 118163861
[2-(1-phenylpentyl)phenyl]methanol
CID 10587076
2-(1-phenylbutyl)benzenecarboperoxoic acid
CID 175075603
2-(1-phenylpentyl)phenol
CID 19601156
3-(1,3-diphenylpropyl)benzene-1,2-diol
CID 54385073
1-(1-phenylpropan-2-yl)-2-propylbenzene
CID 18968363
2-[4-(1-phenylbutyl)phenyl]ethanol
CID 166439052
1-bromo-4-[1-(2-methoxyphenyl)butyl]benzene
CID 58302960
pentan-2-ylbenzene
CID 17627
2-(1-phenylnonyl)phenol
CID 67177643
1,1-diphenylhexan-3-ylbenzene
CID 57087261

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1-phenylbutyl)-3-propylbenzene?
The IUPAC name of 1,2-bis(1-phenylbutyl)-3-propylbenzene (CID 19981736) is 1,2-bis(1-phenylbutyl)-3-propylbenzene.
What is the SMILES notation for 1,2-bis(1-phenylbutyl)-3-propylbenzene?
The canonical SMILES for 1,2-bis(1-phenylbutyl)-3-propylbenzene is CCCc1cccc(C(CCC)c2ccccc2)c1C(CCC)c1ccccc1.
What is the InChIKey of 1,2-bis(1-phenylbutyl)-3-propylbenzene?
The InChIKey is OMDZZEBIYHEUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36/c1-4-14-25-21-13-22-28(26(15-5-2)23-17-9-7-10-18-23)29(25)27(16-6-3)24-19-11-8-12-20-24/h7-13,17-22,26-27H,4-6,14-16H2,1-3H3.
What are the key properties of 1,2-bis(1-phenylbutyl)-3-propylbenzene?
1,2-bis(1-phenylbutyl)-3-propylbenzene has a molecular weight of 384.61 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1-phenylbutyl)-3-propylbenzene is sourced from PubChem (CID 19981736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).