1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone

C42H33NO3 — CID 122435887

IUPAC1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(N(c2ccc(-c3ccccc3C(C)=O)cc2)c2ccc(-c3ccccc3C(C)=O)cc2)cc1
InChIInChI=1S/C42H33NO3/c1-28(44)37-10-4-7-13-40(37)31-16-22-34(23-17-31)43(35-24-18-32(19-25-35)41-14-8-5-11-38(41)29(2)45)36-26-20-33(21-27-36)42-15-9-6-12-39(42)30(3)46/h4-27H,1-3H3
InChIKeyJXPWTHFGJCIYGE-UHFFFAOYSA-N
MW599.73 g/mol
LogP10.77
Rot. Bonds9

About 1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone

1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone (PubChem CID 122435887) has the molecular formula C42H33NO3 and a molecular weight of 599.73 g/mol. Its IUPAC name is 1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone
PubChem CID122435887
Molecular FormulaC42H33NO3
Molecular Weight599.73 g/mol
Exact Mass599.25
IUPAC Name1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(N(c2ccc(-c3ccccc3C(C)=O)cc2)c2ccc(-c3ccccc3C(C)=O)cc2)cc1
InChIInChI=1S/C42H33NO3/c1-28(44)37-10-4-7-13-40(37)31-16-22-34(23-17-31)43(35-24-18-32(19-25-35)41-14-8-5-11-38(41)29(2)45)36-26-20-33(21-27-36)42-15-9-6-12-39(42)30(3)46/h4-27H,1-3H3
InChIKeyJXPWTHFGJCIYGE-UHFFFAOYSA-N
XLogP10.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-acetylphenyl)phenyl]ethanone
CID 11207145
4-(2-acetylphenyl)-2-fluorobenzoate
CID 86307867
1-[2-(3,4-diethoxyphenyl)phenyl]ethanone
CID 61025839
1-[2-(4-fluoro-3-methylphenyl)phenyl]ethanone
CID 54912273
4-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146665483
1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethanone
CID 70010395
1-[2-(3-amino-4-sulfanylphenyl)phenyl]ethanone
CID 139776798
N,N-bis[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]acetamide
CID 59793191
1-(2-acetylphenyl)ethanone;methane
CID 158210616
N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121386996
1-[4-[2-[4-[2-(4-acetylphenyl)phenyl]phenyl]phenyl]phenyl]ethanone
CID 25259117
1-[2-(4-methylphenyl)phenyl]propan-1-one
CID 67873243

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone?
The IUPAC name of 1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone (CID 122435887) is 1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc(N(c2ccc(-c3ccccc3C(C)=O)cc2)c2ccc(-c3ccccc3C(C)=O)cc2)cc1.
What is the InChIKey of 1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone?
The InChIKey is JXPWTHFGJCIYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33NO3/c1-28(44)37-10-4-7-13-40(37)31-16-22-34(23-17-31)43(35-24-18-32(19-25-35)41-14-8-5-11-38(41)29(2)45)36-26-20-33(21-27-36)42-15-9-6-12-39(42)30(3)46/h4-27H,1-3H3.
What are the key properties of 1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone?
1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone has a molecular weight of 599.73 g/mol, XLogP of 10.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(2-acetylphenyl)-N-[4-(2-acetylphenyl)phenyl]anilino]phenyl]phenyl]ethanone is sourced from PubChem (CID 122435887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).