6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one

C32H27N3O2 — CID 163498463

IUPAC6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one
SMILESCOc1cc(Nc2ccccc2)c2c3c(nc(-c4ccc(C(C)(C)C)cc4)nc13)-c1ccccc1C2=O
InChIInChI=1S/C32H27N3O2/c1-32(2,3)20-16-14-19(15-17-20)31-34-28-22-12-8-9-13-23(22)30(36)26-24(33-21-10-6-5-7-11-21)18-25(37-4)29(35-31)27(26)28/h5-18,33H,1-4H3
InChIKeyCSRSXRPBZUSFPA-UHFFFAOYSA-N
MW485.59 g/mol
LogP7.56
Rot. Bonds4

About 6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one

6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one (PubChem CID 163498463) has the molecular formula C32H27N3O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one.

Molecular Properties

Compound Name6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one
PubChem CID163498463
Molecular FormulaC32H27N3O2
Molecular Weight485.59 g/mol
Exact Mass485.21
IUPAC Name6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one
SMILESCOc1cc(Nc2ccccc2)c2c3c(nc(-c4ccc(C(C)(C)C)cc4)nc13)-c1ccccc1C2=O
InChIInChI=1S/C32H27N3O2/c1-32(2,3)20-16-14-19(15-17-20)31-34-28-22-12-8-9-13-23(22)30(36)26-24(33-21-10-6-5-7-11-21)18-25(37-4)29(35-31)27(26)28/h5-18,33H,1-4H3
InChIKeyCSRSXRPBZUSFPA-UHFFFAOYSA-N
XLogP7.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane
CID 136660174
N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane
CID 91250599
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
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
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
6-anilino-2,4-dimethylbenzo[e]perimidin-7-one;ethane
CID 91513884
6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane
CID 136617365
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
10-anilino-16-methyl-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-heptaene-8,15-dione
CID 142048527
4-(4-diphenylphosphorylphenyl)-2-phenylindeno[1,2-d]pyrimidin-5-one
CID 118372598
2,3-bis(4-tert-butylphenyl)anthracene-9,10-dione
CID 135067467
4-[4,6-bis[4-(4-tert-butylanilino)phenyl]-1,3,5-triazin-2-yl]-N-(4-tert-butylphenyl)aniline
CID 163749792

Frequently Asked Questions

What is the IUPAC name of 6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one?
The IUPAC name of 6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one (CID 163498463) is 6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one.
What is the SMILES notation for 6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one?
The canonical SMILES for 6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one is COc1cc(Nc2ccccc2)c2c3c(nc(-c4ccc(C(C)(C)C)cc4)nc13)-c1ccccc1C2=O.
What is the InChIKey of 6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one?
The InChIKey is CSRSXRPBZUSFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O2/c1-32(2,3)20-16-14-19(15-17-20)31-34-28-22-12-8-9-13-23(22)30(36)26-24(33-21-10-6-5-7-11-21)18-25(37-4)29(35-31)27(26)28/h5-18,33H,1-4H3.
What are the key properties of 6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one?
6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one has a molecular weight of 485.59 g/mol, XLogP of 7.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one is sourced from PubChem (CID 163498463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).