3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid

C26H22ClNO3 — CID 51034776

IUPAC3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid
SMILESCC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClNO3/c1-16(2)23(18-10-12-20(27)13-11-18)24-21-8-3-4-9-22(21)28(25(24)29)15-17-6-5-7-19(14-17)26(30)31/h3-14,16H,15H2,1-2H3,(H,30,31)/b24-23+
InChIKeyJYNUCGGUAIPMJH-WCWDXBQESA-N
MW431.92 g/mol
LogP6.15
Rot. Bonds5

About 3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid

3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid (PubChem CID 51034776) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid
PubChem CID51034776
Molecular FormulaC26H22ClNO3
Molecular Weight431.92 g/mol
Exact Mass431.13
IUPAC Name3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid
SMILESCC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClNO3/c1-16(2)23(18-10-12-20(27)13-11-18)24-21-8-3-4-9-22(21)28(25(24)29)15-17-6-5-7-19(14-17)26(30)31/h3-14,16H,15H2,1-2H3,(H,30,31)/b24-23+
InChIKeyJYNUCGGUAIPMJH-WCWDXBQESA-N
XLogP6.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(S)-4-(1-(1-(3-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23634376
(S)-4-(1-(1-(4-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23661014
4-oxo-5-phenyl-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-6-yl 4-chlorobenzoate
CID 2816456
(E)-3-((3-((4-chlorophenyl)(phenyl)methylene)-2-oxoindolin-1-yl)methyl)benzoic acid
CID 51033997
3-[[(3E)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034984
1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid
CID 163399327
3-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid
CID 3759260
1-allyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 2925037
4-chloro-2-({[1,3-dioxo-2-(1-phenylethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoic acid
CID 2972602
5-[(4-Chlorobenzoyl)amino]-2-(3-phenylpyrrolidin-1-yl)benzoic acid
CID 16033168
1-(4-Fluorobenzyl)-2-oxo-5-indolinecarboxylic acid
CID 90488080
5-chloro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162649840

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid (CID 51034776) is 3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid is CC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The InChIKey is JYNUCGGUAIPMJH-WCWDXBQESA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-16(2)23(18-10-12-20(27)13-11-18)24-21-8-3-4-9-22(21)28(25(24)29)15-17-6-5-7-19(14-17)26(30)31/h3-14,16H,15H2,1-2H3,(H,30,31)/b24-23+.
What are the key properties of 3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid has a molecular weight of 431.92 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 51034776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).