4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one

C34H31N3O2 — CID 20752025

IUPAC4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one
SMILESCc1ccc(Nc2nc3c4c(ccc(Oc5ccc(C(C)(C)C)cc5C)c4n2)C(=O)c2ccccc2-3)c(C)c1
InChIInChI=1S/C34H31N3O2/c1-19-11-14-26(20(2)17-19)35-33-36-30-23-9-7-8-10-24(23)32(38)25-13-16-28(31(37-33)29(25)30)39-27-15-12-22(18-21(27)3)34(4,5)6/h7-18H,1-6H3,(H,35,36,37)
InChIKeyMVSHOVUIWUFPGW-UHFFFAOYSA-N
MW513.64 g/mol
LogP8.60
Rot. Bonds4

About 4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one

4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one (PubChem CID 20752025) has the molecular formula C34H31N3O2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one.

Molecular Properties

Compound Name4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one
PubChem CID20752025
Molecular FormulaC34H31N3O2
Molecular Weight513.64 g/mol
Exact Mass513.24
IUPAC Name4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one
SMILESCc1ccc(Nc2nc3c4c(ccc(Oc5ccc(C(C)(C)C)cc5C)c4n2)C(=O)c2ccccc2-3)c(C)c1
InChIInChI=1S/C34H31N3O2/c1-19-11-14-26(20(2)17-19)35-33-36-30-23-9-7-8-10-24(23)32(38)25-13-16-28(31(37-33)29(25)30)39-27-15-12-22(18-21(27)3)34(4,5)6/h7-18H,1-6H3,(H,35,36,37)
InChIKeyMVSHOVUIWUFPGW-UHFFFAOYSA-N
XLogP8.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one with MolForge

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Related Compounds

10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 20810846
8-(2,4-dimethylanilino)-3-methylbenzo[e]perimidine-2,7-dione
CID 20752022
6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one
CID 163498463
2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209206
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
CID 12609645
6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane
CID 136617365
7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione
CID 169487961
7-methylindeno[1,2-b]quinoxalin-11-one
CID 2799070
4-N-(2,4-dimethylphenyl)-6-N-phenyl-2-N-(1-phenylethylideneamino)-1,3,5-triazine-2,4,6-triamine
CID 78460794
[2-(4-tert-butyl-2-methylphenoxy)-4-methylphenyl]methanamine
CID 63456905
(1R)-1-[2-(4-tert-butyl-2-methylphenoxy)phenyl]ethanol
CID 78944803
N-(4-tert-butyl-2-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 138636966

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one?
The IUPAC name of 4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one (CID 20752025) is 4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one.
What is the SMILES notation for 4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one?
The canonical SMILES for 4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one is Cc1ccc(Nc2nc3c4c(ccc(Oc5ccc(C(C)(C)C)cc5C)c4n2)C(=O)c2ccccc2-3)c(C)c1.
What is the InChIKey of 4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one?
The InChIKey is MVSHOVUIWUFPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O2/c1-19-11-14-26(20(2)17-19)35-33-36-30-23-9-7-8-10-24(23)32(38)25-13-16-28(31(37-33)29(25)30)39-27-15-12-22(18-21(27)3)34(4,5)6/h7-18H,1-6H3,(H,35,36,37).
What are the key properties of 4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one?
4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one has a molecular weight of 513.64 g/mol, XLogP of 8.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-methylphenoxy)-2-(2,4-dimethylanilino)benzo[e]perimidin-7-one is sourced from PubChem (CID 20752025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).