3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one

C45H36O3 — CID 102275235

IUPAC3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccc(COCc3ccccc3)cc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C45H36O3/c46-45-43(39-25-21-35(22-26-39)31-47-29-33-13-5-1-6-14-33)41(37-17-9-3-10-18-37)42(38-19-11-4-12-20-38)44(45)40-27-23-36(24-28-40)32-48-30-34-15-7-2-8-16-34/h1-28H,29-32H2
InChIKeyOVWLWBMOHGOEHU-UHFFFAOYSA-N
MW624.78 g/mol
LogP10.22
Rot. Bonds12

About 3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one

3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one (PubChem CID 102275235) has the molecular formula C45H36O3 and a molecular weight of 624.78 g/mol. Its IUPAC name is 3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one
PubChem CID102275235
Molecular FormulaC45H36O3
Molecular Weight624.78 g/mol
Exact Mass624.27
IUPAC Name3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccc(COCc3ccccc3)cc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C45H36O3/c46-45-43(39-25-21-35(22-26-39)31-47-29-33-13-5-1-6-14-33)41(37-17-9-3-10-18-37)42(38-19-11-4-12-20-38)44(45)40-27-23-36(24-28-40)32-48-30-34-15-7-2-8-16-34/h1-28H,29-32H2
InChIKeyOVWLWBMOHGOEHU-UHFFFAOYSA-N
XLogP10.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(4-ethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 13263066
CID 66734377
CID 66734377
3-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2,5-diphenyl-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4-diphenyl-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one
CID 89119547
4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-4,5-diphenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,3-diphenyl-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one
CID 89382687
ethane;phenylmethoxymethylbenzene
CID 90943549
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 634528
3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
4-(phenylmethoxymethyl)benzenesulfonyl chloride
CID 11066402
1-ethyl-4-(phenylmethoxymethyl)benzene
CID 123410479
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one?
The IUPAC name of 3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one (CID 102275235) is 3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one?
The canonical SMILES for 3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one is O=C1C(c2ccc(COCc3ccccc3)cc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(COCc2ccccc2)cc1.
What is the InChIKey of 3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one?
The InChIKey is OVWLWBMOHGOEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36O3/c46-45-43(39-25-21-35(22-26-39)31-47-29-33-13-5-1-6-14-33)41(37-17-9-3-10-18-37)42(38-19-11-4-12-20-38)44(45)40-27-23-36(24-28-40)32-48-30-34-15-7-2-8-16-34/h1-28H,29-32H2.
What are the key properties of 3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one?
3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one has a molecular weight of 624.78 g/mol, XLogP of 10.22, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 102275235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).