5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid

C23H16N2O7 — CID 1278429

IUPAC5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1
InChIInChI=1S/C23H16N2O7/c1-31-20-5-3-2-4-18(20)25-21(26)16(12-24)11-17-6-7-19(32-17)13-8-14(22(27)28)10-15(9-13)23(29)30/h2-11H,1H3,(H,25,26)(H,27,28)(H,29,30)/b16-11+
InChIKeyCWJFGGIDHLAFFV-LFIBNONCSA-N
MW432.39 g/mol
LogP3.90
Rot. Bonds7

About 5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 1278429) has the molecular formula C23H16N2O7 and a molecular weight of 432.39 g/mol. Its IUPAC name is 5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID1278429
Molecular FormulaC23H16N2O7
Molecular Weight432.39 g/mol
Exact Mass432.10
IUPAC Name5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1
InChIInChI=1S/C23H16N2O7/c1-31-20-5-3-2-4-18(20)25-21(26)16(12-24)11-17-6-7-19(32-17)13-8-14(22(27)28)10-15(9-13)23(29)30/h2-11H,1H3,(H,25,26)(H,27,28)(H,29,30)/b16-11+
InChIKeyCWJFGGIDHLAFFV-LFIBNONCSA-N
XLogP3.90
TPSA149.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.90
H-Bond Donors ≤ 53
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'}

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Related Compounds

4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 93071049
2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 126005980
2-cyano-N-(2-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4107156
5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 26478655
methyl 4-chloro-2-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126198049
(Z)-2-cyano-N-(2-methoxyphenyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enamide
CID 19131342
4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326868
(E)-2-cyano-N-(2-ethylphenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863339
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 40507556
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1491468
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 1278429) is 5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid is COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1.
What is the InChIKey of 5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is CWJFGGIDHLAFFV-LFIBNONCSA-N. The full InChI is InChI=1S/C23H16N2O7/c1-31-20-5-3-2-4-18(20)25-21(26)16(12-24)11-17-6-7-19(32-17)13-8-14(22(27)28)10-15(9-13)23(29)30/h2-11H,1H3,(H,25,26)(H,27,28)(H,29,30)/b16-11+.
What are the key properties of 5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid?
5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 432.39 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 1278429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).