2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide

C17H17ClN2O5 — CID 135679163

IUPAC2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)COc1ccc(Cl)cc1C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C17H17ClN2O5/c1-9-6-12(18)4-5-14(9)24-8-15(22)20-19-11(3)16-13(21)7-10(2)25-17(16)23/h4-7,21H,8H2,1-3H3,(H,20,22)/b19-11+
InChIKeyPERCHWHOIOEHNR-YBFXNURJSA-N
MW364.79 g/mol
LogP2.53
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide

2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide (PubChem CID 135679163) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide
PubChem CID135679163
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)COc1ccc(Cl)cc1C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C17H17ClN2O5/c1-9-6-12(18)4-5-14(9)24-8-15(22)20-19-11(3)16-13(21)7-10(2)25-17(16)23/h4-7,21H,8H2,1-3H3,(H,20,22)/b19-11+
InChIKeyPERCHWHOIOEHNR-YBFXNURJSA-N
XLogP2.53
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide
CID 135647724
5-chloro-2-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135412408
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135607776
2-(4-chloro-2-methylphenoxy)-N-[1-(furan-2-yl)ethylideneamino]acetamide
CID 909508
2-(4-chloro-2-methylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 5050963
2-[4-[(Z)-N-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenoxy]acetic acid
CID 9317091
5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid
CID 135636308
2-(4-chloro-2-methylphenoxy)-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]acetamide
CID 9317103
N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-phenylpropanamide
CID 135464797
2-(2,4-dichlorophenoxy)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135490414
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-methylbenzamide
CID 135685410
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide
CID 135679501

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide (CID 135679163) is 2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide is C/C(=N\NC(=O)COc1ccc(Cl)cc1C)c1c(O)cc(C)oc1=O.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide?
The InChIKey is PERCHWHOIOEHNR-YBFXNURJSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-9-6-12(18)4-5-14(9)24-8-15(22)20-19-11(3)16-13(21)7-10(2)25-17(16)23/h4-7,21H,8H2,1-3H3,(H,20,22)/b19-11+.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide has a molecular weight of 364.79 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide is sourced from PubChem (CID 135679163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).