1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxypyridin-1-ium-2-yl]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid

C46H47Cl2F2N6O8+ — CID 158951051

IUPAC1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxypyridin-1-ium-2-yl]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid
SMILESCC(=O)OO.CCNC(=O)Nc1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)c[n+]1O.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/p+1
InChIKeyJLKVLRASIOIHLZ-UHFFFAOYSA-O
MW920.82 g/mol
LogP9.72
Rot. Bonds12

About 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxypyridin-1-ium-2-yl]-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-hydroxypyridin-1-ium-2-yl]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid (PubChem CID 158951051) has the molecular formula C46H47Cl2F2N6O8+ and a molecular weight of 920.82 g/mol. Its IUPAC name is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxypyridin-1-ium-2-yl]-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-hydroxypyridin-1-ium-2-yl]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid
PubChem CID158951051
Molecular FormulaC46H47Cl2F2N6O8+
Molecular Weight920.82 g/mol
Exact Mass919.28
IUPAC Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxypyridin-1-ium-2-yl]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid
SMILESCC(=O)OO.CCNC(=O)Nc1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)c[n+]1O.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/p+1
InChIKeyJLKVLRASIOIHLZ-UHFFFAOYSA-O
XLogP9.72
TPSA184.25 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.82
LogP ≤ 59.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxypyridin-1-ium-2-yl]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid with MolForge

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Related Compounds

2-[Carbamoyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]acetic acid
CID 57703702
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
1-[4-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-piperazine
CID 58019969
4-[4-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide
CID 58020017
1-[5-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-piperazine
CID 58020067

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxypyridin-1-ium-2-yl]-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-hydroxypyridin-1-ium-2-yl]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid (CID 158951051) is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxypyridin-1-ium-2-yl]-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-hydroxypyridin-1-ium-2-yl]-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-hydroxypyridin-1-ium-2-yl]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid is CC(=O)OO.CCNC(=O)Nc1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)c[n+]1O.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-hydroxypyridin-1-ium-2-yl]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid?
The InChIKey is JLKVLRASIOIHLZ-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxypyridin-1-ium-2-yl]-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-hydroxypyridin-1-ium-2-yl]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid has a molecular weight of 920.82 g/mol, XLogP of 9.72, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxypyridin-1-ium-2-yl]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-ethylurea;ethaneperoxoic acid is sourced from PubChem (CID 158951051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).