1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride

C47H42Cl3N3O6 — CID 160908456

IUPAC1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride
SMILESCCc1cccc(CC(=O)c2cc(C(C)=O)cc(C(=O)Cc3ccccc3)c2)c1.Nc1cccc(N)c1.Nc1ccccc1.O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChIInChI=1S/C26H24O3.C9H3Cl3O3.C6H8N2.C6H7N/c1-3-19-10-7-11-21(12-19)14-26(29)24-16-22(18(2)27)15-23(17-24)25(28)13-20-8-5-4-6-9-20;10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6/h4-12,15-17H,3,13-14H2,1-2H3;1-3H;1-4H,7-8H2;1-5H,7H2
InChIKeySQLMOOFRERZSCB-UHFFFAOYSA-N
MW851.23 g/mol
LogP10.25
Rot. Bonds11

About 1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride

1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride (PubChem CID 160908456) has the molecular formula C47H42Cl3N3O6 and a molecular weight of 851.23 g/mol. Its IUPAC name is 1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride.

Molecular Properties

Compound Name1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride
PubChem CID160908456
Molecular FormulaC47H42Cl3N3O6
Molecular Weight851.23 g/mol
Exact Mass849.21
IUPAC Name1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride
SMILESCCc1cccc(CC(=O)c2cc(C(C)=O)cc(C(=O)Cc3ccccc3)c2)c1.Nc1cccc(N)c1.Nc1ccccc1.O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChIInChI=1S/C26H24O3.C9H3Cl3O3.C6H8N2.C6H7N/c1-3-19-10-7-11-21(12-19)14-26(29)24-16-22(18(2)27)15-23(17-24)25(28)13-20-8-5-4-6-9-20;10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6/h4-12,15-17H,3,13-14H2,1-2H3;1-3H;1-4H,7-8H2;1-5H,7H2
InChIKeySQLMOOFRERZSCB-UHFFFAOYSA-N
XLogP10.25
TPSA180.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.23
LogP ≤ 510.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one
CID 158739729
1-(4-aminophenyl)-2-(3-ethylphenyl)ethanone
CID 145137621
1-[3-acetyl-5-(phosphanylideneamino)phenyl]-2-(3-ethyl-5-phosphanylphenyl)ethanone;5-phosphanylbenzene-1,3-dicarbonyl chloride;5-(phosphanylideneamino)benzene-1,3-diamine
CID 158793638
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
2-(3-aminophenyl)-1-(4-methylphenyl)ethanone
CID 116577086
2-(3-aminophenyl)-1-(3-methylphenyl)ethanone
CID 116577163
1-phenyl-2-(3-propylphenyl)ethanone
CID 152762612
2-(3-aminophenyl)-1-(3,4-dichlorophenyl)ethanone
CID 116577263
2-(3-aminophenyl)acetic acid;propanoic acid
CID 175479045
2-phenyl-1-(3-propan-2-ylphenyl)ethanone
CID 146007200
2-[3-[2-(3-phenacylphenyl)ethyl]phenyl]-1-phenylethanone
CID 10740738
2-(4-aminophenyl)-1-(3-propylphenyl)ethanone
CID 116549544

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride?
The IUPAC name of 1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride (CID 160908456) is 1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride.
What is the SMILES notation for 1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride?
The canonical SMILES for 1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride is CCc1cccc(CC(=O)c2cc(C(C)=O)cc(C(=O)Cc3ccccc3)c2)c1.Nc1cccc(N)c1.Nc1ccccc1.O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1.
What is the InChIKey of 1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride?
The InChIKey is SQLMOOFRERZSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O3.C9H3Cl3O3.C6H8N2.C6H7N/c1-3-19-10-7-11-21(12-19)14-26(29)24-16-22(18(2)27)15-23(17-24)25(28)13-20-8-5-4-6-9-20;10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6/h4-12,15-17H,3,13-14H2,1-2H3;1-3H;1-4H,7-8H2;1-5H,7H2.
What are the key properties of 1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride?
1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride has a molecular weight of 851.23 g/mol, XLogP of 10.25, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride is sourced from PubChem (CID 160908456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).