6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane

C34H32N2O3 — CID 136617365

IUPAC6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane
SMILESCC.Cc1cc(Oc2ccc(C(C)(C)C)cc2)c2c3c(nc(-c4ccccc4O)nc13)-c1ccccc1C2=O
InChIInChI=1S/C32H26N2O3.C2H6/c1-18-17-25(37-20-15-13-19(14-16-20)32(2,3)4)26-27-28(18)33-31(23-11-7-8-12-24(23)35)34-29(27)21-9-5-6-10-22(21)30(26)36;1-2/h5-17,35H,1-4H3;1-2H3
InChIKeyCUNINLWMKYFZDS-UHFFFAOYSA-N
MW516.64 g/mol
LogP8.64
Rot. Bonds3

About 6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane

6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane (PubChem CID 136617365) has the molecular formula C34H32N2O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is 6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane.

Molecular Properties

Compound Name6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane
PubChem CID136617365
Molecular FormulaC34H32N2O3
Molecular Weight516.64 g/mol
Exact Mass516.24
IUPAC Name6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane
SMILESCC.Cc1cc(Oc2ccc(C(C)(C)C)cc2)c2c3c(nc(-c4ccccc4O)nc13)-c1ccccc1C2=O
InChIInChI=1S/C32H26N2O3.C2H6/c1-18-17-25(37-20-15-13-19(14-16-20)32(2,3)4)26-27-28(18)33-31(23-11-7-8-12-24(23)35)34-29(27)21-9-5-6-10-22(21)30(26)36;1-2/h5-17,35H,1-4H3;1-2H3
InChIKeyCUNINLWMKYFZDS-UHFFFAOYSA-N
XLogP8.64
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane
CID 136660174
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
6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one
CID 163498463
ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
CID 136658624
N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane
CID 91250599
4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]oxybenzoic acid
CID 5061384
6-anilino-2,4-dimethylbenzo[e]perimidin-7-one;ethane
CID 91513884
1-(4-tert-butylphenoxy)-5-hydroxy-10-(4-methylphenyl)iminoanthracen-9-one
CID 137175953
10-anilino-15-(4-tert-butylphenyl)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;ethane
CID 91226367
ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
CID 136593691
2-amino-1-(4-tert-butylphenoxy)anthracene-9,10-dione
CID 2848108
3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride
CID 87330415

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane?
The IUPAC name of 6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane (CID 136617365) is 6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane.
What is the SMILES notation for 6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane?
The canonical SMILES for 6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane is CC.Cc1cc(Oc2ccc(C(C)(C)C)cc2)c2c3c(nc(-c4ccccc4O)nc13)-c1ccccc1C2=O.
What is the InChIKey of 6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane?
The InChIKey is CUNINLWMKYFZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O3.C2H6/c1-18-17-25(37-20-15-13-19(14-16-20)32(2,3)4)26-27-28(18)33-31(23-11-7-8-12-24(23)35)34-29(27)21-9-5-6-10-22(21)30(26)36;1-2/h5-17,35H,1-4H3;1-2H3.
What are the key properties of 6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane?
6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane has a molecular weight of 516.64 g/mol, XLogP of 8.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane is sourced from PubChem (CID 136617365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).