(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide

C93H97ClN10O17 — CID 158001861

IUPAC(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cc1.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(C)cc2)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(C)cc2)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(C)cc2)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(C)cc2)cc1Cl
InChIInChI=1S/3C19H20N2O3.C18H17ClN2O3.C18H20N2O5/c3*1-13-5-8-16(9-6-13)24-12-19(3,23)18(22)21-15-7-10-17(20-4)14(2)11-15;1-12-4-7-14(8-5-12)24-11-18(2,23)17(22)21-13-6-9-16(20-3)15(19)10-13;1-12-4-7-15(8-5-12)25-11-18(3,22)17(21)19-14-6-9-16(20(23)24)13(2)10-14/h3*5-11,23H,12H2,1-3H3,(H,21,22);4-10,23H,11H2,1-2H3,(H,21,22);4-10,22H,11H2,1-3H3,(H,19,21)/t3*19-;2*18-/m00000/s1
InChIKeyFDVFWMUFRJCBRF-BLJLAWDBSA-N
MW1662.30 g/mol
LogP17.82
Rot. Bonds26

About (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide

(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide (PubChem CID 158001861) has the molecular formula C93H97ClN10O17 and a molecular weight of 1662.30 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
PubChem CID158001861
Molecular FormulaC93H97ClN10O17
Molecular Weight1662.30 g/mol
Exact Mass1660.67
IUPAC Name(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cc1.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(C)cc2)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(C)cc2)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(C)cc2)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(C)cc2)cc1Cl
InChIInChI=1S/3C19H20N2O3.C18H17ClN2O3.C18H20N2O5/c3*1-13-5-8-16(9-6-13)24-12-19(3,23)18(22)21-15-7-10-17(20-4)14(2)11-15;1-12-4-7-14(8-5-12)24-11-18(2,23)17(22)21-13-6-9-16(20-3)15(19)10-13;1-12-4-7-15(8-5-12)25-11-18(3,22)17(21)19-14-6-9-16(20(23)24)13(2)10-14/h3*5-11,23H,12H2,1-3H3,(H,21,22);4-10,23H,11H2,1-2H3,(H,21,22);4-10,22H,11H2,1-3H3,(H,19,21)/t3*19-;2*18-/m00000/s1
InChIKeyFDVFWMUFRJCBRF-BLJLAWDBSA-N
XLogP17.82
TPSA353.38 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001662.30
LogP ≤ 517.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide with MolForge

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Related Compounds

(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 59140709
(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
3-(3,5-dichlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526895
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 161391813
2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
CID 67526286
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 87877458
3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 87432516
(2S)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide
CID 58592438
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876
(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 58594527
3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526672

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide (CID 158001861) is (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide is Cc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cc1.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(C)cc2)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(C)cc2)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(C)cc2)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(C)cc2)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide?
The InChIKey is FDVFWMUFRJCBRF-BLJLAWDBSA-N. The full InChI is InChI=1S/3C19H20N2O3.C18H17ClN2O3.C18H20N2O5/c3*1-13-5-8-16(9-6-13)24-12-19(3,23)18(22)21-15-7-10-17(20-4)14(2)11-15;1-12-4-7-14(8-5-12)24-11-18(2,23)17(22)21-13-6-9-16(20-3)15(19)10-13;1-12-4-7-15(8-5-12)25-11-18(3,22)17(21)19-14-6-9-16(20(23)24)13(2)10-14/h3*5-11,23H,12H2,1-3H3,(H,21,22);4-10,23H,11H2,1-2H3,(H,21,22);4-10,22H,11H2,1-3H3,(H,19,21)/t3*19-;2*18-/m00000/s1.
What are the key properties of (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide?
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide has a molecular weight of 1662.30 g/mol, XLogP of 17.82, 26 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide is sourced from PubChem (CID 158001861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).