2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide

C22H14ClNO4 — CID 27452889

IUPAC2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide
SMILESO=C(Nc1cccc(/C=C2/Oc3cc(O)ccc3C2=O)c1)c1ccccc1Cl
InChIInChI=1S/C22H14ClNO4/c23-18-7-2-1-6-16(18)22(27)24-14-5-3-4-13(10-14)11-20-21(26)17-9-8-15(25)12-19(17)28-20/h1-12,25H,(H,24,27)/b20-11+
InChIKeyKTQZMLVSLDMAFG-RGVLZGJSSA-N
MW391.81 g/mol
LogP4.91
Rot. Bonds3

About 2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide

2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide (PubChem CID 27452889) has the molecular formula C22H14ClNO4 and a molecular weight of 391.81 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide
PubChem CID27452889
Molecular FormulaC22H14ClNO4
Molecular Weight391.81 g/mol
Exact Mass391.06
IUPAC Name2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide
SMILESO=C(Nc1cccc(/C=C2/Oc3cc(O)ccc3C2=O)c1)c1ccccc1Cl
InChIInChI=1S/C22H14ClNO4/c23-18-7-2-1-6-16(18)22(27)24-14-5-3-4-13(10-14)11-20-21(26)17-9-8-15(25)12-19(17)28-20/h1-12,25H,(H,24,27)/b20-11+
InChIKeyKTQZMLVSLDMAFG-RGVLZGJSSA-N
XLogP4.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]benzamide
CID 7946519
2-chloro-N-[3-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 30884467
(2E)-2-[(3-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 127256784
(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 19261053
N-(3-acetamidophenyl)-2-chlorobenzamide
CID 792012
6-hydroxy-2-[(4-hydroxynaphthalen-1-yl)methylidene]-1-benzofuran-3-one
CID 175976907
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate
CID 2009403
2-chloro-N-[3-[(E)-3-oxo-3-(1,3-thiazol-4-yl)prop-1-enyl]phenyl]benzamide
CID 167818667
2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 135677179
N-[3-[(2-chlorobenzoyl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 5346060
2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
CID 7911600
2-chloro-N-[3-[(E)-ethoxyiminomethyl]phenyl]benzamide
CID 46654984

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide (CID 27452889) is 2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide is O=C(Nc1cccc(/C=C2/Oc3cc(O)ccc3C2=O)c1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide?
The InChIKey is KTQZMLVSLDMAFG-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H14ClNO4/c23-18-7-2-1-6-16(18)22(27)24-14-5-3-4-13(10-14)11-20-21(26)17-9-8-15(25)12-19(17)28-20/h1-12,25H,(H,24,27)/b20-11+.
What are the key properties of 2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide has a molecular weight of 391.81 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl]benzamide is sourced from PubChem (CID 27452889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).