[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate

C44H41NO2 — CID 151874568

IUPAC[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate
SMILESCCc1ccc(C(C)C)cc1-c1ccc(OC(=O)c2ccc(-c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)cc2)cc1
InChIInChI=1S/C44H41NO2/c1-6-33-13-18-38(30(2)3)29-43(33)36-21-25-42(26-22-36)47-44(46)37-16-14-34(15-17-37)35-19-23-39(24-20-35)45(40-11-7-9-31(4)27-40)41-12-8-10-32(5)28-41/h7-30H,6H2,1-5H3
InChIKeySNKBPDALZNLMFM-UHFFFAOYSA-N
MW615.82 g/mol
LogP12.01
Rot. Bonds9

About [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate

[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate (PubChem CID 151874568) has the molecular formula C44H41NO2 and a molecular weight of 615.82 g/mol. Its IUPAC name is [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate.

Molecular Properties

Compound Name[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate
PubChem CID151874568
Molecular FormulaC44H41NO2
Molecular Weight615.82 g/mol
Exact Mass615.31
IUPAC Name[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate
SMILESCCc1ccc(C(C)C)cc1-c1ccc(OC(=O)c2ccc(-c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)cc2)cc1
InChIInChI=1S/C44H41NO2/c1-6-33-13-18-38(30(2)3)29-43(33)36-21-25-42(26-22-36)47-44(46)37-16-14-34(15-17-37)35-19-23-39(24-20-35)45(40-11-7-9-31(4)27-40)41-12-8-10-32(5)28-41/h7-30H,6H2,1-5H3
InChIKeySNKBPDALZNLMFM-UHFFFAOYSA-N
XLogP12.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate
CID 151725213
[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate
CID 151418484
[2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate
CID 151556114
[4-[1,1-bis[4-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoyl]oxyphenyl]ethyl]phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate
CID 139957800
[4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate
CID 150442471
3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
CID 121295792
3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline
CID 166794561
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
[4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate
CID 139957747
[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58701296
1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol
CID 71095176

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate?
The IUPAC name of [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate (CID 151874568) is [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate.
What is the SMILES notation for [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate?
The canonical SMILES for [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate is CCc1ccc(C(C)C)cc1-c1ccc(OC(=O)c2ccc(-c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)cc2)cc1.
What is the InChIKey of [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate?
The InChIKey is SNKBPDALZNLMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41NO2/c1-6-33-13-18-38(30(2)3)29-43(33)36-21-25-42(26-22-36)47-44(46)37-16-14-34(15-17-37)35-19-23-39(24-20-35)45(40-11-7-9-31(4)27-40)41-12-8-10-32(5)28-41/h7-30H,6H2,1-5H3.
What are the key properties of [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate?
[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate has a molecular weight of 615.82 g/mol, XLogP of 12.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate is sourced from PubChem (CID 151874568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).