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

C29H19ClFNO3 — CID 51034107

IUPAC3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3c(F)cccc32)c1
InChIInChI=1S/C29H19ClFNO3/c30-22-14-12-20(13-15-22)25(19-7-2-1-3-8-19)27-26-23(31)10-5-11-24(26)32(28(27)33)17-18-6-4-9-21(16-18)29(34)35/h1-16H,17H2,(H,34,35)/b27-25+
InChIKeyXQVHSZAETILLSS-IMVLJIQESA-N
MW483.93 g/mol
LogP6.68
Rot. Bonds5

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

3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid (PubChem CID 51034107) has the molecular formula C29H19ClFNO3 and a molecular weight of 483.93 g/mol. Its IUPAC name is 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
PubChem CID51034107
Molecular FormulaC29H19ClFNO3
Molecular Weight483.93 g/mol
Exact Mass483.10
IUPAC Name3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3c(F)cccc32)c1
InChIInChI=1S/C29H19ClFNO3/c30-22-14-12-20(13-15-22)25(19-7-2-1-3-8-19)27-26-23(31)10-5-11-24(26)32(28(27)33)17-18-6-4-9-21(16-18)29(34)35/h1-16H,17H2,(H,34,35)/b27-25+
InChIKeyXQVHSZAETILLSS-IMVLJIQESA-N
XLogP6.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 56.68
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid (CID 51034107) is 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3c(F)cccc32)c1.
What is the InChIKey of 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid?
The InChIKey is XQVHSZAETILLSS-IMVLJIQESA-N. The full InChI is InChI=1S/C29H19ClFNO3/c30-22-14-12-20(13-15-22)25(19-7-2-1-3-8-19)27-26-23(31)10-5-11-24(26)32(28(27)33)17-18-6-4-9-21(16-18)29(34)35/h1-16H,17H2,(H,34,35)/b27-25+.
What are the key properties of 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid?
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid has a molecular weight of 483.93 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 51034107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).