[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate

C29H22O4 — CID 162123993

IUPAC[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
SMILESCc1ccc(C(=O)C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C29H22O4/c1-19-3-7-21(8-4-19)22-15-17-26(18-16-22)33-29(32)25-13-11-24(12-14-25)28(31)27(30)23-9-5-20(2)6-10-23/h3-18H,1-2H3
InChIKeyOIWGANLCTHQXSP-UHFFFAOYSA-N
MW434.49 g/mol
LogP6.26
Rot. Bonds6

About [4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate

[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate (PubChem CID 162123993) has the molecular formula C29H22O4 and a molecular weight of 434.49 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
PubChem CID162123993
Molecular FormulaC29H22O4
Molecular Weight434.49 g/mol
Exact Mass434.15
IUPAC Name[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
SMILESCc1ccc(C(=O)C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C29H22O4/c1-19-3-7-21(8-4-19)22-15-17-26(18-16-22)33-29(32)25-13-11-24(12-14-25)28(31)27(30)23-9-5-20(2)6-10-23/h3-18H,1-2H3
InChIKeyOIWGANLCTHQXSP-UHFFFAOYSA-N
XLogP6.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate
CID 145376493
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate?
The IUPAC name of [4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate (CID 162123993) is [4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate?
The canonical SMILES for [4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate is Cc1ccc(C(=O)C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate?
The InChIKey is OIWGANLCTHQXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O4/c1-19-3-7-21(8-4-19)22-15-17-26(18-16-22)33-29(32)25-13-11-24(12-14-25)28(31)27(30)23-9-5-20(2)6-10-23/h3-18H,1-2H3.
What are the key properties of [4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate?
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate has a molecular weight of 434.49 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate is sourced from PubChem (CID 162123993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).