[4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate

C39H33NO3 — CID 90050184

IUPAC[4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)c(C)c4)cc3C)cc2)cc1
InChIInChI=1S/C39H33NO3/c1-5-25(2)39(42)43-35-18-14-32(15-19-35)38(41)31-12-10-30(11-13-31)37-21-17-34(23-27(37)4)33-16-20-36(26(3)22-33)29-8-6-28(24-40)7-9-29/h6-23,25H,5H2,1-4H3
InChIKeyUCKMODZXVXLVQP-UHFFFAOYSA-N
MW563.70 g/mol
LogP9.36
Rot. Bonds8

About [4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate

[4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate (PubChem CID 90050184) has the molecular formula C39H33NO3 and a molecular weight of 563.70 g/mol. Its IUPAC name is [4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate
PubChem CID90050184
Molecular FormulaC39H33NO3
Molecular Weight563.70 g/mol
Exact Mass563.25
IUPAC Name[4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)c(C)c4)cc3C)cc2)cc1
InChIInChI=1S/C39H33NO3/c1-5-25(2)39(42)43-35-18-14-32(15-19-35)38(41)31-12-10-30(11-13-31)37-21-17-34(23-27(37)4)33-16-20-36(26(3)22-33)29-8-6-28(24-40)7-9-29/h6-23,25H,5H2,1-4H3
InChIKeyUCKMODZXVXLVQP-UHFFFAOYSA-N
XLogP9.36
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-benzoylphenyl)-3-methylphenyl]-2-methoxyphenyl]benzonitrile
CID 71131321
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate
CID 139602116
[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 158247911
[4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976479
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
CID 91607334
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976491

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate?
The IUPAC name of [4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate (CID 90050184) is [4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate.
What is the SMILES notation for [4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate?
The canonical SMILES for [4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)c(C)c4)cc3C)cc2)cc1.
What is the InChIKey of [4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate?
The InChIKey is UCKMODZXVXLVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33NO3/c1-5-25(2)39(42)43-35-18-14-32(15-19-35)38(41)31-12-10-30(11-13-31)37-21-17-34(23-27(37)4)33-16-20-36(26(3)22-33)29-8-6-28(24-40)7-9-29/h6-23,25H,5H2,1-4H3.
What are the key properties of [4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate?
[4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate has a molecular weight of 563.70 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(4-cyanophenyl)-3-methylphenyl]-2-methylphenyl]benzoyl]phenyl] 2-methylbutanoate is sourced from PubChem (CID 90050184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).