3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid

C22H17NO4 — CID 126123771

IUPAC3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c2ccccc21
InChIInChI=1S/C22H17NO4/c1-2-23-19-9-4-3-8-17(19)18(21(23)24)13-16-10-11-20(27-16)14-6-5-7-15(12-14)22(25)26/h3-13H,2H2,1H3,(H,25,26)/b18-13-
InChIKeyNQCXYRMZDAGBID-AQTBWJFISA-N
MW359.38 g/mol
LogP4.55
Rot. Bonds4

About 3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 126123771) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID126123771
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c2ccccc21
InChIInChI=1S/C22H17NO4/c1-2-23-19-9-4-3-8-17(19)18(21(23)24)13-16-10-11-20(27-16)14-6-5-7-15(12-14)22(25)26/h3-13H,2H2,1H3,(H,25,26)/b18-13-
InChIKeyNQCXYRMZDAGBID-AQTBWJFISA-N
XLogP4.55
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid
CID 3291567
3-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
CID 50886628
ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886842
(3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126127322
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
3-[5-[(E)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 6310826
(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50884869
methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126396802
3-[5-[(Z)-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 7364284
3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6505392
3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3892066
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid (CID 126123771) is 3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid is CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c2ccccc21.
What is the InChIKey of 3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is NQCXYRMZDAGBID-AQTBWJFISA-N. The full InChI is InChI=1S/C22H17NO4/c1-2-23-19-9-4-3-8-17(19)18(21(23)24)13-16-10-11-20(27-16)14-6-5-7-15(12-14)22(25)26/h3-13H,2H2,1H3,(H,25,26)/b18-13-.
What are the key properties of 3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 359.38 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126123771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).