2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

C17H13ClN2O4 — CID 21234250

IUPAC2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C17H13ClN2O4/c1-20(2)16(21)11(9-19)7-12-4-6-15(24-12)10-3-5-14(18)13(8-10)17(22)23/h3-8H,1-2H3,(H,22,23)/b11-7+
InChIKeyDMTQBJQGBGQYFS-YRNVUSSQSA-N
MW344.75 g/mol
LogP3.29
Rot. Bonds4

About 2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 21234250) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID21234250
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C17H13ClN2O4/c1-20(2)16(21)11(9-19)7-12-4-6-15(24-12)10-3-5-14(18)13(8-10)17(22)23/h3-8H,1-2H3,(H,22,23)/b11-7+
InChIKeyDMTQBJQGBGQYFS-YRNVUSSQSA-N
XLogP3.29
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]benzoic acid
CID 51667245
2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 3354345
methyl 5-[5-(3-amino-2-cyano-3-oxoprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 630273
2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126377500
2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269164
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 34260057
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1356049
2-chloro-5-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3385132
2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate
CID 50884663
ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 4268218
2-chloro-4-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355016

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 21234250) is 2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is CN(C)C(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.
What is the InChIKey of 2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is DMTQBJQGBGQYFS-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-20(2)16(21)11(9-19)7-12-4-6-15(24-12)10-3-5-14(18)13(8-10)17(22)23/h3-8H,1-2H3,(H,22,23)/b11-7+.
What are the key properties of 2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 344.75 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 21234250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).