[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate

C25H27NO2 — CID 58090190

IUPAC[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(OC(=O)C(C)C)c(C)c2)cc1
InChIInChI=1S/C25H27NO2/c1-17(2)25(27)28-24-15-14-23(16-20(24)5)26(21-10-6-18(3)7-11-21)22-12-8-19(4)9-13-22/h6-17H,1-5H3
InChIKeyZLICPGQRBYMDFR-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.64
Rot. Bonds5

About [2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate

[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate (PubChem CID 58090190) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is [2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate
PubChem CID58090190
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(OC(=O)C(C)C)c(C)c2)cc1
InChIInChI=1S/C25H27NO2/c1-17(2)25(27)28-24-15-14-23(16-20(24)5)26(21-10-6-18(3)7-11-21)22-12-8-19(4)9-13-22/h6-17H,1-5H3
InChIKeyZLICPGQRBYMDFR-UHFFFAOYSA-N
XLogP6.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.64
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

(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
[2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate
CID 89007869
N-(3,4-dimethylphenyl)-3,4-dimethyl-N-(4-methylphenyl)aniline;ethane
CID 143481987
[(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate
CID 176845308
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate
CID 58520192
5-(N-(3-hydroxy-4-methylphenyl)-4-methylanilino)-2-methylphenol
CID 170298628
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate
CID 148930782
N-[4-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenoxy]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
CID 71277268
[4-fluoro-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90032210
(2,4-dimethylphenyl) N-(2-aminopropyl)carbamate
CID 83822855
(2,4-dimethylphenyl) 3-aminopropanoate
CID 82112021

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate?
The IUPAC name of [2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate (CID 58090190) is [2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate?
The canonical SMILES for [2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate is Cc1ccc(N(c2ccc(C)cc2)c2ccc(OC(=O)C(C)C)c(C)c2)cc1.
What is the InChIKey of [2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate?
The InChIKey is ZLICPGQRBYMDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-17(2)25(27)28-24-15-14-23(16-20(24)5)26(21-10-6-18(3)7-11-21)22-12-8-19(4)9-13-22/h6-17H,1-5H3.
What are the key properties of [2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate?
[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate has a molecular weight of 373.50 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate is sourced from PubChem (CID 58090190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).