4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid

C18H14N2O6 — CID 24542248

IUPAC4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCOC(=O)c1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)oc1C
InChIInChI=1S/C18H14N2O6/c1-10-15(18(24)25-2)8-14(26-10)7-12(9-19)16(21)20-13-5-3-11(4-6-13)17(22)23/h3-8H,1-2H3,(H,20,21)(H,22,23)/b12-7+
InChIKeyUEUYOVNWHPVLTA-KPKJPENVSA-N
MW354.32 g/mol
LogP2.62
Rot. Bonds5

About 4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid

4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 24542248) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID24542248
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCOC(=O)c1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)oc1C
InChIInChI=1S/C18H14N2O6/c1-10-15(18(24)25-2)8-14(26-10)7-12(9-19)16(21)20-13-5-3-11(4-6-13)17(22)23/h3-8H,1-2H3,(H,20,21)(H,22,23)/b12-7+
InChIKeyUEUYOVNWHPVLTA-KPKJPENVSA-N
XLogP2.62
TPSA129.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 27718233
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 2713030
methyl 2-chloro-4-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126002316
4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126071456
4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1356063
(E)-2-cyano-N-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738798
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 126806158
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 2874734

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid (CID 24542248) is 4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid is COC(=O)c1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)oc1C.
What is the InChIKey of 4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is UEUYOVNWHPVLTA-KPKJPENVSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-10-15(18(24)25-2)8-14(26-10)7-12(9-19)16(21)20-13-5-3-11(4-6-13)17(22)23/h3-8H,1-2H3,(H,20,21)(H,22,23)/b12-7+.
What are the key properties of 4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 354.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 24542248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).