4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

C22H16N2O5 — CID 93071049

IUPAC4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C22H16N2O5/c1-28-20-5-3-2-4-18(20)24-21(25)16(13-23)12-17-10-11-19(29-17)14-6-8-15(9-7-14)22(26)27/h2-12H,1H3,(H,24,25)(H,26,27)/b16-12-
InChIKeyDFXDBDXKORBSLE-VBKFSLOCSA-N
MW388.38 g/mol
LogP4.20
Rot. Bonds6

About 4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 93071049) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is 4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID93071049
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C22H16N2O5/c1-28-20-5-3-2-4-18(20)24-21(25)16(13-23)12-17-10-11-19(29-17)14-6-8-15(9-7-14)22(26)27/h2-12H,1H3,(H,24,25)(H,26,27)/b16-12-
InChIKeyDFXDBDXKORBSLE-VBKFSLOCSA-N
XLogP4.20
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 1278429
2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 126005980
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326868
2-cyano-N-(2-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4107156
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 4264913
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 40507556
4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 2874734
(E)-2-cyano-N-(2-ethylphenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863339
ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3745036
(Z)-2-cyano-N-(2-methoxyphenyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enamide
CID 19131342

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 93071049) is 4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is COc1ccccc1NC(=O)/C(C#N)=C\c1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is DFXDBDXKORBSLE-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-28-20-5-3-2-4-18(20)24-21(25)16(13-23)12-17-10-11-19(29-17)14-6-8-15(9-7-14)22(26)27/h2-12H,1H3,(H,24,25)(H,26,27)/b16-12-.
What are the key properties of 4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 388.38 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 93071049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).