1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid

C46H46Cl2F2N6O8 — CID 158819597

IUPAC1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid
SMILESCC(=O)OO.CCNC(=O)N=c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1O.CCNC(=O)Nc1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C22H21ClFN3O3.C22H21ClFN3O2.C2H4O3/c1-3-25-22(28)26-19-10-7-14(13-27(19)29)11-16-8-9-18(30-2)20(21(16)24)15-5-4-6-17(23)12-15;1-3-25-22(28)27-19-10-7-14(13-26-19)11-16-8-9-18(29-2)20(21(16)24)15-5-4-6-17(23)12-15;1-2(3)5-4/h4-10,12-13,29H,3,11H2,1-2H3,(H,25,28);4-10,12-13H,3,11H2,1-2H3,(H2,25,26,27,28);4H,1H3
InChIKeyJLKVLRASIOIHLZ-UHFFFAOYSA-N
MW919.81 g/mol
LogP9.72
Rot. Bonds11

About 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid

1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid (PubChem CID 158819597) has the molecular formula C46H46Cl2F2N6O8 and a molecular weight of 919.81 g/mol. Its IUPAC name is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid.

Molecular Properties

Compound Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid
PubChem CID158819597
Molecular FormulaC46H46Cl2F2N6O8
Molecular Weight919.81 g/mol
Exact Mass918.27
IUPAC Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid
SMILESCC(=O)OO.CCNC(=O)N=c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1O.CCNC(=O)Nc1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C22H21ClFN3O3.C22H21ClFN3O2.C2H4O3/c1-3-25-22(28)26-19-10-7-14(13-27(19)29)11-16-8-9-18(30-2)20(21(16)24)15-5-4-6-17(23)12-15;1-3-25-22(28)27-19-10-7-14(13-26-19)11-16-8-9-18(29-2)20(21(16)24)15-5-4-6-17(23)12-15;1-2(3)5-4/h4-10,12-13,29H,3,11H2,1-2H3,(H,25,28);4-10,12-13H,3,11H2,1-2H3,(H2,25,26,27,28);4H,1H3
InChIKeyJLKVLRASIOIHLZ-UHFFFAOYSA-N
XLogP9.72
TPSA185.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.81
LogP ≤ 59.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

{[5-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-methyl-amino}-acetic acid
CID 57703698
2-[Carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]acetic acid
CID 57703702
5-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-ylamine
CID 57703709
2-[Acetyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]acetic acid
CID 57703740
2-[[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-(ethylcarbamoyl)amino]acetic acid
CID 57703742
1-[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea
CID 57703748
N-[5-(3'-chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-acetamide
CID 57703767
2-[[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]acetic acid
CID 57703778
{Acetyl-[5-(3'-chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-amino}-acetic acid methyl ester
CID 57703787
1-[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]imidazolidin-2-one
CID 58019930
1-(2-Chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea
CID 58019951
4-[4-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide
CID 58020017

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid?
The IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid (CID 158819597) is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid.
What is the SMILES notation for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid?
The canonical SMILES for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid is CC(=O)OO.CCNC(=O)N=c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1O.CCNC(=O)Nc1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid?
The InChIKey is JLKVLRASIOIHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3.C22H21ClFN3O2.C2H4O3/c1-3-25-22(28)26-19-10-7-14(13-27(19)29)11-16-8-9-18(30-2)20(21(16)24)15-5-4-6-17(23)12-15;1-3-25-22(28)27-19-10-7-14(13-26-19)11-16-8-9-18(29-2)20(21(16)24)15-5-4-6-17(23)12-15;1-2(3)5-4/h4-10,12-13,29H,3,11H2,1-2H3,(H,25,28);4-10,12-13H,3,11H2,1-2H3,(H2,25,26,27,28);4H,1H3.
What are the key properties of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid?
1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid has a molecular weight of 919.81 g/mol, XLogP of 9.72, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid is sourced from PubChem (CID 158819597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).