2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene

C30H29ClO — CID 54441964

IUPAC2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene
SMILESCOC(C)CCCc1ccc(-c2ccccc2)c(-c2ccccc2)c1-c1cccc(Cl)c1
InChIInChI=1S/C30H29ClO/c1-22(32-2)11-9-16-25-19-20-28(23-12-5-3-6-13-23)30(24-14-7-4-8-15-24)29(25)26-17-10-18-27(31)21-26/h3-8,10,12-15,17-22H,9,11,16H2,1-2H3
InChIKeyWOTCEFBQYGSGJU-UHFFFAOYSA-N
MW441.01 g/mol
LogP8.70
Rot. Bonds8

About 2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene

2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene (PubChem CID 54441964) has the molecular formula C30H29ClO and a molecular weight of 441.01 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene
PubChem CID54441964
Molecular FormulaC30H29ClO
Molecular Weight441.01 g/mol
Exact Mass440.19
IUPAC Name2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene
SMILESCOC(C)CCCc1ccc(-c2ccccc2)c(-c2ccccc2)c1-c1cccc(Cl)c1
InChIInChI=1S/C30H29ClO/c1-22(32-2)11-9-16-25-19-20-28(23-12-5-3-6-13-23)30(24-14-7-4-8-15-24)29(25)26-17-10-18-27(31)21-26/h3-8,10,12-15,17-22H,9,11,16H2,1-2H3
InChIKeyWOTCEFBQYGSGJU-UHFFFAOYSA-N
XLogP8.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.01
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene?
The IUPAC name of 2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene (CID 54441964) is 2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene?
The canonical SMILES for 2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene is COC(C)CCCc1ccc(-c2ccccc2)c(-c2ccccc2)c1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene?
The InChIKey is WOTCEFBQYGSGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClO/c1-22(32-2)11-9-16-25-19-20-28(23-12-5-3-6-13-23)30(24-14-7-4-8-15-24)29(25)26-17-10-18-27(31)21-26/h3-8,10,12-15,17-22H,9,11,16H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene?
2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene has a molecular weight of 441.01 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(4-methoxypentyl)-3,4-diphenylbenzene is sourced from PubChem (CID 54441964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).