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

C22H16ClNO5 — CID 135677179

IUPAC2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(NC(=O)c3ccccc3Cl)c2)c(=O)o1
InChIInChI=1S/C22H16ClNO5/c1-13-11-19(26)20(22(28)29-13)18(25)10-9-14-5-4-6-15(12-14)24-21(27)16-7-2-3-8-17(16)23/h2-12,26H,1H3,(H,24,27)/b10-9+
InChIKeyGDYLRUCAOOBURB-MDZDMXLPSA-N
MW409.83 g/mol
LogP4.46
Rot. Bonds5

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

2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide (PubChem CID 135677179) has the molecular formula C22H16ClNO5 and a molecular weight of 409.83 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide
PubChem CID135677179
Molecular FormulaC22H16ClNO5
Molecular Weight409.83 g/mol
Exact Mass409.07
IUPAC Name2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(NC(=O)c3ccccc3Cl)c2)c(=O)o1
InChIInChI=1S/C22H16ClNO5/c1-13-11-19(26)20(22(28)29-13)18(25)10-9-14-5-4-6-15(12-14)24-21(27)16-7-2-3-8-17(16)23/h2-12,26H,1H3,(H,24,27)/b10-9+
InChIKeyGDYLRUCAOOBURB-MDZDMXLPSA-N
XLogP4.46
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 7947513
2-chloro-N-[3-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 30884467
methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 135442659
2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide
CID 98679351
ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 42992343
4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one
CID 59255535
2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide
CID 167818667
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide (CID 135677179) is 2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide is Cc1cc(O)c(C(=O)/C=C/c2cccc(NC(=O)c3ccccc3Cl)c2)c(=O)o1.
What is the InChIKey of 2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide?
The InChIKey is GDYLRUCAOOBURB-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H16ClNO5/c1-13-11-19(26)20(22(28)29-13)18(25)10-9-14-5-4-6-15(12-14)24-21(27)16-7-2-3-8-17(16)23/h2-12,26H,1H3,(H,24,27)/b10-9+.
What are the key properties of 2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide has a molecular weight of 409.83 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 135677179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).