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

C15H13ClN2O4 — CID 135607776

IUPAC4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(Cl)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C15H13ClN2O4/c1-8-7-12(19)13(15(21)22-8)9(2)17-18-14(20)10-3-5-11(16)6-4-10/h3-7,19H,1-2H3,(H,18,20)/b17-9+
InChIKeyCDNMEHHUJPFSHT-RQZCQDPDSA-N
MW320.73 g/mol
LogP2.46
Rot. Bonds3

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

4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide (PubChem CID 135607776) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
PubChem CID135607776
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(Cl)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C15H13ClN2O4/c1-8-7-12(19)13(15(21)22-8)9(2)17-18-14(20)10-3-5-11(16)6-4-10/h3-7,19H,1-2H3,(H,18,20)/b17-9+
InChIKeyCDNMEHHUJPFSHT-RQZCQDPDSA-N
XLogP2.46
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-methylbenzamide
CID 135685410
4-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135458602
5-chloro-2-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135412408
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide
CID 135679501
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135616092
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyridine-3-carboxamide
CID 136791522
3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one
CID 135969026
2-fluoro-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135496457
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
CID 135426139
4-chloro-N-[(Z)-1-(3,5-dimethylfuran-2-yl)ethylideneamino]benzamide
CID 94188811
2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide
CID 135679163
4-chloro-N-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]benzamide
CID 5401165

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide (CID 135607776) is 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(Cl)cc1)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide?
The InChIKey is CDNMEHHUJPFSHT-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-8-7-12(19)13(15(21)22-8)9(2)17-18-14(20)10-3-5-11(16)6-4-10/h3-7,19H,1-2H3,(H,18,20)/b17-9+.
What are the key properties of 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide?
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide has a molecular weight of 320.73 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide is sourced from PubChem (CID 135607776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).