4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid

C18H12ClNO4 — CID 175214791

IUPAC4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid
SMILESCC(=O)N1C(=O)/C(=C/c2ccc(C(=O)O)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C18H12ClNO4/c1-10(21)20-16-9-13(19)6-7-14(16)15(17(20)22)8-11-2-4-12(5-3-11)18(23)24/h2-9H,1H3,(H,23,24)/b15-8+
InChIKeyBVXOSWXSTKROMS-OVCLIPMQSA-N
MW341.75 g/mol
LogP3.47
Rot. Bonds2

About 4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid

4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid (PubChem CID 175214791) has the molecular formula C18H12ClNO4 and a molecular weight of 341.75 g/mol. Its IUPAC name is 4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid
PubChem CID175214791
Molecular FormulaC18H12ClNO4
Molecular Weight341.75 g/mol
Exact Mass341.05
IUPAC Name4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid
SMILESCC(=O)N1C(=O)/C(=C/c2ccc(C(=O)O)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C18H12ClNO4/c1-10(21)20-16-9-13(19)6-7-14(16)15(17(20)22)8-11-2-4-12(5-3-11)18(23)24/h2-9H,1H3,(H,23,24)/b15-8+
InChIKeyBVXOSWXSTKROMS-OVCLIPMQSA-N
XLogP3.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Amylcinnamoyl)amino-4-chlorobenzoic acid
CID 6438389
2-(4-Chloro-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 728369
4-chloro-2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}benzoic acid
CID 3675227
4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid
CID 2365267
4-chloro-2-({4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoyl}amino)benzoic acid
CID 1026161
3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034776
2-Chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid
CID 12819076
2-(2,5-dichlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 690221
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylbenzoic acid
CID 734887
2-(2-Chloro-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 854420
4-{(Z)-[3-(3-chlorophenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 1823919
4-chloro-2-{[(2E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino}benzoic acid
CID 11508548

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid (CID 175214791) is 4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid is CC(=O)N1C(=O)/C(=C/c2ccc(C(=O)O)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid?
The InChIKey is BVXOSWXSTKROMS-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H12ClNO4/c1-10(21)20-16-9-13(19)6-7-14(16)15(17(20)22)8-11-2-4-12(5-3-11)18(23)24/h2-9H,1H3,(H,23,24)/b15-8+.
What are the key properties of 4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid?
4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid has a molecular weight of 341.75 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid is sourced from PubChem (CID 175214791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).