1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one

C53H46O3 — CID 70570215

IUPAC1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one
SMILESO=C(C(c1ccccc1)C1(Oc2ccc(Cc3ccccc3)cc2)C=CC=CC1)C(c1ccccc1)C1(Oc2ccc(Cc3ccccc3)cc2)C=CC=CC1
InChIInChI=1S/C53H46O3/c54-51(49(45-23-11-3-12-24-45)52(35-15-5-16-36-52)55-47-31-27-43(28-32-47)39-41-19-7-1-8-20-41)50(46-25-13-4-14-26-46)53(37-17-6-18-38-53)56-48-33-29-44(30-34-48)40-42-21-9-2-10-22-42/h1-35,37,49-50H,36,38-40H2
InChIKeyCTHFZIBOMUMYFI-UHFFFAOYSA-N
MW730.95 g/mol
LogP11.97
Rot. Bonds14

About 1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one

1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one (PubChem CID 70570215) has the molecular formula C53H46O3 and a molecular weight of 730.95 g/mol. Its IUPAC name is 1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one.

Molecular Properties

Compound Name1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one
PubChem CID70570215
Molecular FormulaC53H46O3
Molecular Weight730.95 g/mol
Exact Mass730.34
IUPAC Name1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one
SMILESO=C(C(c1ccccc1)C1(Oc2ccc(Cc3ccccc3)cc2)C=CC=CC1)C(c1ccccc1)C1(Oc2ccc(Cc3ccccc3)cc2)C=CC=CC1
InChIInChI=1S/C53H46O3/c54-51(49(45-23-11-3-12-24-45)52(35-15-5-16-36-52)55-47-31-27-43(28-32-47)39-41-19-7-1-8-20-41)50(46-25-13-4-14-26-46)53(37-17-6-18-38-53)56-48-33-29-44(30-34-48)40-42-21-9-2-10-22-42/h1-35,37,49-50H,36,38-40H2
InChIKeyCTHFZIBOMUMYFI-UHFFFAOYSA-N
XLogP11.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.95
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one?
The IUPAC name of 1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one (CID 70570215) is 1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one.
What is the SMILES notation for 1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one?
The canonical SMILES for 1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one is O=C(C(c1ccccc1)C1(Oc2ccc(Cc3ccccc3)cc2)C=CC=CC1)C(c1ccccc1)C1(Oc2ccc(Cc3ccccc3)cc2)C=CC=CC1.
What is the InChIKey of 1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one?
The InChIKey is CTHFZIBOMUMYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46O3/c54-51(49(45-23-11-3-12-24-45)52(35-15-5-16-36-52)55-47-31-27-43(28-32-47)39-41-19-7-1-8-20-41)50(46-25-13-4-14-26-46)53(37-17-6-18-38-53)56-48-33-29-44(30-34-48)40-42-21-9-2-10-22-42/h1-35,37,49-50H,36,38-40H2.
What are the key properties of 1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one?
1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one has a molecular weight of 730.95 g/mol, XLogP of 11.97, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one is sourced from PubChem (CID 70570215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).