[3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone

C61H48O4 — CID 59652962

IUPAC[3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4cccc(C(=O)c5ccc(C)cc5)c4)cc3)c(-c3ccc(-c4ccccc4)cc3)c2)cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C61H48O4/c1-41-18-20-48(21-19-41)59(62)50-16-11-17-51(38-50)60(63)49-30-34-54(35-31-49)65-58-37-33-53(40-56(58)47-28-24-45(25-29-47)43-14-9-6-10-15-43)61(2,3)52-32-36-57(64-4)55(39-52)46-26-22-44(23-27-46)42-12-7-5-8-13-42/h5-40H,1-4H3
InChIKeyGLMUVMSOKHLVCW-UHFFFAOYSA-N
MW845.05 g/mol
LogP15.25
Rot. Bonds13

About [3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone

[3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone (PubChem CID 59652962) has the molecular formula C61H48O4 and a molecular weight of 845.05 g/mol. Its IUPAC name is [3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone
PubChem CID59652962
Molecular FormulaC61H48O4
Molecular Weight845.05 g/mol
Exact Mass844.36
IUPAC Name[3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4cccc(C(=O)c5ccc(C)cc5)c4)cc3)c(-c3ccc(-c4ccccc4)cc3)c2)cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C61H48O4/c1-41-18-20-48(21-19-41)59(62)50-16-11-17-51(38-50)60(63)49-30-34-54(35-31-49)65-58-37-33-53(40-56(58)47-28-24-45(25-29-47)43-14-9-6-10-15-43)61(2,3)52-32-36-57(64-4)55(39-52)46-26-22-44(23-27-46)42-12-7-5-8-13-42/h5-40H,1-4H3
InChIKeyGLMUVMSOKHLVCW-UHFFFAOYSA-N
XLogP15.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.05
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone (CID 59652962) is [3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone is COc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4cccc(C(=O)c5ccc(C)cc5)c4)cc3)c(-c3ccc(-c4ccccc4)cc3)c2)cc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone?
The InChIKey is GLMUVMSOKHLVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48O4/c1-41-18-20-48(21-19-41)59(62)50-16-11-17-51(38-50)60(63)49-30-34-54(35-31-49)65-58-37-33-53(40-56(58)47-28-24-45(25-29-47)43-14-9-6-10-15-43)61(2,3)52-32-36-57(64-4)55(39-52)46-26-22-44(23-27-46)42-12-7-5-8-13-42/h5-40H,1-4H3.
What are the key properties of [3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone?
[3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone has a molecular weight of 845.05 g/mol, XLogP of 15.25, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-[2-[4-methoxy-3-(4-phenylphenyl)phenyl]propan-2-yl]-2-(4-phenylphenyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 59652962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).