1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one

C37H36N2O6 — CID 158834589

IUPAC1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one
SMILESCC(=O)c1ccccc1CC(=O)Cc1ccccc1C(C)=O.CCC(=O)c1ccccc1NC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C19H18O3.C18H18N2O3/c1-13(20)18-9-5-3-7-15(18)11-17(22)12-16-8-4-6-10-19(16)14(2)21;1-3-17(22)15-6-4-5-7-16(15)20-18(23)19-14-10-8-13(9-11-14)12(2)21/h3-10H,11-12H2,1-2H3;4-11H,3H2,1-2H3,(H2,19,20,23)
InChIKeyIXLXIZWAXONRRS-UHFFFAOYSA-N
MW604.70 g/mol
LogP7.57
Rot. Bonds11

About 1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one

1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one (PubChem CID 158834589) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one
PubChem CID158834589
Molecular FormulaC37H36N2O6
Molecular Weight604.70 g/mol
Exact Mass604.26
IUPAC Name1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one
SMILESCC(=O)c1ccccc1CC(=O)Cc1ccccc1C(C)=O.CCC(=O)c1ccccc1NC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C19H18O3.C18H18N2O3/c1-13(20)18-9-5-3-7-15(18)11-17(22)12-16-8-4-6-10-19(16)14(2)21;1-3-17(22)15-6-4-5-7-16(15)20-18(23)19-14-10-8-13(9-11-14)12(2)21/h3-10H,11-12H2,1-2H3;4-11H,3H2,1-2H3,(H2,19,20,23)
InChIKeyIXLXIZWAXONRRS-UHFFFAOYSA-N
XLogP7.57
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-acetylphenyl)carbamoylamino]benzoate
CID 108992262
1-(4-acetylphenyl)-3-(2-sulfanylphenyl)urea
CID 108886350
N-(4-acetylphenyl)-N'-(2-ethylphenyl)propanediamide
CID 108953959
N-(4-acetylphenyl)-2-(aminomethyl)benzamide
CID 82546626
1-N-(4-acetylphenyl)-3-N-(2-ethylphenyl)benzene-1,3-dicarboxamide
CID 109057295
4-[[2-(propanoylamino)benzoyl]amino]benzoic acid
CID 2232955
ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]benzoate
CID 108992396
ethyl 4-[(2-benzoylphenyl)carbamoylamino]benzoate
CID 46859858
(2-propanoylphenyl)thiourea
CID 169357022
1-(2-acetylphenyl)-3-(3-acetylphenyl)urea;1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one;2-[2-(4-ethynylphenyl)-2-oxoethyl]-N,N-dimethylbenzenesulfonamide;3-[3-[2-(1-methoxyethenyl)phenyl]-2-oxopropyl]benzonitrile;methyl 2-(naphthalen-2-ylcarbamoylamino)benzoate;2-(2-oxo-3-phenylpropyl)benzoic acid
CID 160859144
1-(4-acetylphenyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895413
N-phenyl-2-[[2-(phenylcarbamoyl)phenyl]carbamoylamino]benzamide
CID 139684594

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one?
The IUPAC name of 1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one (CID 158834589) is 1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one?
The canonical SMILES for 1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one is CC(=O)c1ccccc1CC(=O)Cc1ccccc1C(C)=O.CCC(=O)c1ccccc1NC(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one?
The InChIKey is IXLXIZWAXONRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3.C18H18N2O3/c1-13(20)18-9-5-3-7-15(18)11-17(22)12-16-8-4-6-10-19(16)14(2)21;1-3-17(22)15-6-4-5-7-16(15)20-18(23)19-14-10-8-13(9-11-14)12(2)21/h3-10H,11-12H2,1-2H3;4-11H,3H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one?
1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one has a molecular weight of 604.70 g/mol, XLogP of 7.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(2-propanoylphenyl)urea;1,3-bis(2-acetylphenyl)propan-2-one is sourced from PubChem (CID 158834589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).