5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride

C46H37ClN4O7 — CID 167570633

IUPAC5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride
SMILESCNc1ccc(Cc2ccc(N3C(=O)c4ccc(C(C)=O)cc4C3=O)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C24H20N2O3.C13H14N2.C9H3ClO4/c1-15(27)18-7-12-21-22(14-18)24(29)26(23(21)28)20-10-5-17(6-11-20)13-16-3-8-19(25-2)9-4-16;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h3-12,14,25H,13H2,1-2H3;1-8H,9,14-15H2;1-3H
InChIKeyFWAOVURCWFUBEW-UHFFFAOYSA-N
MW793.28 g/mol
LogP8.14
Rot. Bonds8

About 5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride

5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride (PubChem CID 167570633) has the molecular formula C46H37ClN4O7 and a molecular weight of 793.28 g/mol. Its IUPAC name is 5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride.

Molecular Properties

Compound Name5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride
PubChem CID167570633
Molecular FormulaC46H37ClN4O7
Molecular Weight793.28 g/mol
Exact Mass792.24
IUPAC Name5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride
SMILESCNc1ccc(Cc2ccc(N3C(=O)c4ccc(C(C)=O)cc4C3=O)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C24H20N2O3.C13H14N2.C9H3ClO4/c1-15(27)18-7-12-21-22(14-18)24(29)26(23(21)28)20-10-5-17(6-11-20)13-16-3-8-19(25-2)9-4-16;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h3-12,14,25H,13H2,1-2H3;1-8H,9,14-15H2;1-3H
InChIKeyFWAOVURCWFUBEW-UHFFFAOYSA-N
XLogP8.14
TPSA178.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.28
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-carbonochloridoylphenyl)-1,3-dioxoisoindole-5-carbonyl chloride
CID 3557802
4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 159542886
2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 170376519
2-[4-[4-(5-carbonochloridoyl-1,3-dioxoisoindol-2-yl)-2-methylphenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carbonyl chloride
CID 155899332
3-acetyl-N-[4-[4-(methylamino)benzoyl]phenyl]benzamide;benzene-1,3-dicarbonyl chloride;bis(4-aminophenyl)methanone;methane
CID 158182059
2-[4-[[4-[5-[(5-amino-2-pyridinyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 166964969
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 23850036
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione
CID 126699479
benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride
CID 87560099

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The IUPAC name of 5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride (CID 167570633) is 5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride.
What is the SMILES notation for 5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The canonical SMILES for 5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride is CNc1ccc(Cc2ccc(N3C(=O)c4ccc(C(C)=O)cc4C3=O)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The InChIKey is FWAOVURCWFUBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3.C13H14N2.C9H3ClO4/c1-15(27)18-7-12-21-22(14-18)24(29)26(23(21)28)20-10-5-17(6-11-20)13-16-3-8-19(25-2)9-4-16;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h3-12,14,25H,13H2,1-2H3;1-8H,9,14-15H2;1-3H.
What are the key properties of 5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride?
5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride has a molecular weight of 793.28 g/mol, XLogP of 8.14, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[4-[[4-(methylamino)phenyl]methyl]phenyl]isoindole-1,3-dione;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride is sourced from PubChem (CID 167570633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).