2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid

C56H61F2N5O15 — CID 159938813

IUPAC2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCCOC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)c1.COc1ccc(CN(CCC(=O)CO)Cc2cccc(C(=O)O)c2)cc1.O=C(CN(Cc1ccc(F)c(O)c1)Cc1ccc(F)c(O)c1)NO
InChIInChI=1S/C20H22N2O6.C20H23NO5.C16H16F2N2O4/c1-2-28-20(26)17-8-4-6-15(10-17)12-22(13-18(23)21-27)11-14-5-3-7-16(9-14)19(24)25;1-26-19-7-5-15(6-8-19)12-21(10-9-18(23)14-22)13-16-3-2-4-17(11-16)20(24)25;17-12-3-1-10(5-14(12)21)7-20(9-16(23)19-24)8-11-2-4-13(18)15(22)6-11/h3-10,27H,2,11-13H2,1H3,(H,21,23)(H,24,25);2-8,11,22H,9-10,12-14H2,1H3,(H,24,25);1-6,21-22,24H,7-9H2,(H,19,23)
InChIKeyOAPKTEGOWBVTRB-UHFFFAOYSA-N
MW1082.12 g/mol
LogP6.30
Rot. Bonds25

About 2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid

2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid (PubChem CID 159938813) has the molecular formula C56H61F2N5O15 and a molecular weight of 1082.12 g/mol. Its IUPAC name is 2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
PubChem CID159938813
Molecular FormulaC56H61F2N5O15
Molecular Weight1082.12 g/mol
Exact Mass1081.41
IUPAC Name2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCCOC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)c1.COc1ccc(CN(CCC(=O)CO)Cc2cccc(C(=O)O)c2)cc1.O=C(CN(Cc1ccc(F)c(O)c1)Cc1ccc(F)c(O)c1)NO
InChIInChI=1S/C20H22N2O6.C20H23NO5.C16H16F2N2O4/c1-2-28-20(26)17-8-4-6-15(10-17)12-22(13-18(23)21-27)11-14-5-3-7-16(9-14)19(24)25;1-26-19-7-5-15(6-8-19)12-21(10-9-18(23)14-22)13-16-3-2-4-17(11-16)20(24)25;17-12-3-1-10(5-14(12)21)7-20(9-16(23)19-24)8-11-2-4-13(18)15(22)6-11/h3-10,27H,2,11-13H2,1H3,(H,21,23)(H,24,25);2-8,11,22H,9-10,12-14H2,1H3,(H,24,25);1-6,21-22,24H,7-9H2,(H,19,23)
InChIKeyOAPKTEGOWBVTRB-UHFFFAOYSA-N
XLogP6.30
TPSA296.27 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001082.12
LogP ≤ 56.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[(3-formylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]-N-hydroxyacetamide
CID 166776144
methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
CID 158019446
3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid
CID 176846972
3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid
CID 122029074
methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
CID 145386535
methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
CID 145386534
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
[[2-(hydroxyamino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl-methylphosphinic acid
CID 142100389
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 7729626
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
ethyl 3-(aminomethyl)benzoate
CID 15079215

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid (CID 159938813) is 2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid is CCOC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)c1.COc1ccc(CN(CCC(=O)CO)Cc2cccc(C(=O)O)c2)cc1.O=C(CN(Cc1ccc(F)c(O)c1)Cc1ccc(F)c(O)c1)NO.
What is the InChIKey of 2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is OAPKTEGOWBVTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6.C20H23NO5.C16H16F2N2O4/c1-2-28-20(26)17-8-4-6-15(10-17)12-22(13-18(23)21-27)11-14-5-3-7-16(9-14)19(24)25;1-26-19-7-5-15(6-8-19)12-21(10-9-18(23)14-22)13-16-3-2-4-17(11-16)20(24)25;17-12-3-1-10(5-14(12)21)7-20(9-16(23)19-24)8-11-2-4-13(18)15(22)6-11/h3-10,27H,2,11-13H2,1H3,(H,21,23)(H,24,25);2-8,11,22H,9-10,12-14H2,1H3,(H,24,25);1-6,21-22,24H,7-9H2,(H,19,23).
What are the key properties of 2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid?
2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 1082.12 g/mol, XLogP of 6.30, 25 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 159938813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).