4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide

C18H18Cl2N2O5 — CID 135647724

IUPAC4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide
SMILESC/C(=N\NC(=O)CCCOc1ccc(Cl)cc1Cl)c1c(O)cc(C)oc1=O
InChIInChI=1S/C18H18Cl2N2O5/c1-10-8-14(23)17(18(25)27-10)11(2)21-22-16(24)4-3-7-26-15-6-5-12(19)9-13(15)20/h5-6,8-9,23H,3-4,7H2,1-2H3,(H,22,24)/b21-11+
InChIKeyLLTWZFGDJUBJCC-SRZZPIQSSA-N
MW413.26 g/mol
LogP3.66
Rot. Bonds7

About 4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide

4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide (PubChem CID 135647724) has the molecular formula C18H18Cl2N2O5 and a molecular weight of 413.26 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide
PubChem CID135647724
Molecular FormulaC18H18Cl2N2O5
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Name4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide
SMILESC/C(=N\NC(=O)CCCOc1ccc(Cl)cc1Cl)c1c(O)cc(C)oc1=O
InChIInChI=1S/C18H18Cl2N2O5/c1-10-8-14(23)17(18(25)27-10)11(2)21-22-16(24)4-3-7-26-15-6-5-12(19)9-13(15)20/h5-6,8-9,23H,3-4,7H2,1-2H3,(H,22,24)/b21-11+
InChIKeyLLTWZFGDJUBJCC-SRZZPIQSSA-N
XLogP3.66
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide
CID 135679163
5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid
CID 135636308
4-(2,4-dichlorophenoxy)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]butanamide
CID 136737987
4-(2,4-dichlorophenoxy)-N-[1-(4-hydroxyphenyl)ethylideneamino]butanamide
CID 4095587
4-(2,4-dichlorophenoxy)-N-(1-pyridin-4-ylethylideneamino)butanamide
CID 4136628
5-chloro-2-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135412408
4-(2,4-dichlorophenoxy)-N-(1-pyridin-2-ylethylideneamino)butanamide
CID 4276592
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135607776
4-(2,4-dichlorophenoxy)-N-(1-naphthalen-2-ylethylideneamino)butanamide
CID 4284364
N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-phenylpropanamide
CID 135464797
4-(2,4-dichlorophenoxy)-N-[1-(2-hydroxyphenyl)propylideneamino]butanamide
CID 4163359
4-(4-chloro-2-methylphenoxy)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]butanamide
CID 6023846

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide (CID 135647724) is 4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide is C/C(=N\NC(=O)CCCOc1ccc(Cl)cc1Cl)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide?
The InChIKey is LLTWZFGDJUBJCC-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5/c1-10-8-14(23)17(18(25)27-10)11(2)21-22-16(24)4-3-7-26-15-6-5-12(19)9-13(15)20/h5-6,8-9,23H,3-4,7H2,1-2H3,(H,22,24)/b21-11+.
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide?
4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide has a molecular weight of 413.26 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide is sourced from PubChem (CID 135647724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).