6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane

C36H29N3O4 — CID 136660174

IUPAC6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane
SMILESCC.COc1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccccc5)c4n2)C(=O)c2ccccc2-3)c(O)c1
InChIInChI=1S/C34H23N3O4.C2H6/c1-40-22-16-17-25(27(38)18-22)34-36-31-23-14-8-9-15-24(23)33(39)29-26(35-20-10-4-2-5-11-20)19-28(32(37-34)30(29)31)41-21-12-6-3-7-13-21;1-2/h2-19,35,38H,1H3;1-2H3
InChIKeyCZRYQEBZEXDUBD-UHFFFAOYSA-N
MW567.65 g/mol
LogP8.78
Rot. Bonds6

About 6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane

6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane (PubChem CID 136660174) has the molecular formula C36H29N3O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is 6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane.

Molecular Properties

Compound Name6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane
PubChem CID136660174
Molecular FormulaC36H29N3O4
Molecular Weight567.65 g/mol
Exact Mass567.22
IUPAC Name6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane
SMILESCC.COc1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccccc5)c4n2)C(=O)c2ccccc2-3)c(O)c1
InChIInChI=1S/C34H23N3O4.C2H6/c1-40-22-16-17-25(27(38)18-22)34-36-31-23-14-8-9-15-24(23)33(39)29-26(35-20-10-4-2-5-11-20)19-28(32(37-34)30(29)31)41-21-12-6-3-7-13-21;1-2/h2-19,35,38H,1H3;1-2H3
InChIKeyCZRYQEBZEXDUBD-UHFFFAOYSA-N
XLogP8.78
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane
CID 91250599
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
6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane
CID 136617365
6-anilino-2,4-dimethylbenzo[e]perimidin-7-one;ethane
CID 91513884
2-(4-anilino-6-phenyl-1,3,5-triazin-2-yl)-5-methoxyphenol
CID 136603035
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
2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid
CID 21015736
dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate
CID 21015735
12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 101061338
10-anilino-12-ethoxy-15-(2-hydroxyphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;10-anilino-15-[2-(phenoxymethylamino)phenyl]-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;10-(4-dodecylanilino)-12-[4-(2-methylbutan-2-yl)phenoxy]-15-(2,4,6-trihydroxyphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;ethane;15-(3-hydroxynaphthalen-2-yl)-10-(4-methoxyanilino)-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
CID 161065712
4-[4-(2-hydroxy-4-methoxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 136946080

Frequently Asked Questions

What is the IUPAC name of 6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane?
The IUPAC name of 6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane (CID 136660174) is 6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane.
What is the SMILES notation for 6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane?
The canonical SMILES for 6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane is CC.COc1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccccc5)c4n2)C(=O)c2ccccc2-3)c(O)c1.
What is the InChIKey of 6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane?
The InChIKey is CZRYQEBZEXDUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O4.C2H6/c1-40-22-16-17-25(27(38)18-22)34-36-31-23-14-8-9-15-24(23)33(39)29-26(35-20-10-4-2-5-11-20)19-28(32(37-34)30(29)31)41-21-12-6-3-7-13-21;1-2/h2-19,35,38H,1H3;1-2H3.
What are the key properties of 6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane?
6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane has a molecular weight of 567.65 g/mol, XLogP of 8.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane is sourced from PubChem (CID 136660174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).