[2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate

C42H45NO2 — CID 151556114

IUPAC[2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate
SMILESCCc1ccc(C(C)C)cc1-c1cc(CC)c(OC(=O)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(CC)c1
InChIInChI=1S/C42H45NO2/c1-8-31-15-16-35(28(4)5)27-40(31)36-25-32(9-2)41(33(10-3)26-36)45-42(44)34-17-23-39(24-18-34)43(37-19-11-29(6)12-20-37)38-21-13-30(7)14-22-38/h11-28H,8-10H2,1-7H3
InChIKeyQBMUKHLSDXTVRO-UHFFFAOYSA-N
MW595.83 g/mol
LogP11.47
Rot. Bonds10

About [2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate

[2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate (PubChem CID 151556114) has the molecular formula C42H45NO2 and a molecular weight of 595.83 g/mol. Its IUPAC name is [2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate.

Molecular Properties

Compound Name[2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate
PubChem CID151556114
Molecular FormulaC42H45NO2
Molecular Weight595.83 g/mol
Exact Mass595.35
IUPAC Name[2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate
SMILESCCc1ccc(C(C)C)cc1-c1cc(CC)c(OC(=O)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(CC)c1
InChIInChI=1S/C42H45NO2/c1-8-31-15-16-35(28(4)5)27-40(31)36-25-32(9-2)41(33(10-3)26-36)45-42(44)34-17-23-39(24-18-34)43(37-19-11-29(6)12-20-37)38-21-13-30(7)14-22-38/h11-28H,8-10H2,1-7H3
InChIKeyQBMUKHLSDXTVRO-UHFFFAOYSA-N
XLogP11.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.83
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate
CID 151874568
[4-(2-ethyl-5-propan-2-ylphenyl)-2-(4-methylphenyl)phenyl] 4-(N-naphthalen-1-ylanilino)benzoate
CID 150442471
[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate
CID 151418484
[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
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
(2-benzoyloxy-3-ethyl-5-propan-2-ylphenyl) benzoate
CID 67424979
(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
CID 1406526
(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate
CID 171426443
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756

Frequently Asked Questions

What is the IUPAC name of [2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate?
The IUPAC name of [2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate (CID 151556114) is [2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate.
What is the SMILES notation for [2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate?
The canonical SMILES for [2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate is CCc1ccc(C(C)C)cc1-c1cc(CC)c(OC(=O)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(CC)c1.
What is the InChIKey of [2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate?
The InChIKey is QBMUKHLSDXTVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45NO2/c1-8-31-15-16-35(28(4)5)27-40(31)36-25-32(9-2)41(33(10-3)26-36)45-42(44)34-17-23-39(24-18-34)43(37-19-11-29(6)12-20-37)38-21-13-30(7)14-22-38/h11-28H,8-10H2,1-7H3.
What are the key properties of [2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate?
[2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate has a molecular weight of 595.83 g/mol, XLogP of 11.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate is sourced from PubChem (CID 151556114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).