4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid

C20H13Cl2NO4 — CID 28686539

IUPAC4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H13Cl2NO4/c21-14-9-13(10-15(22)11-14)18-7-5-17(27-18)6-8-19(24)23-16-3-1-12(2-4-16)20(25)26/h1-11H,(H,23,24)(H,25,26)/b8-6+
InChIKeyNVUCVGIZURWTPO-SOFGYWHQSA-N
MW402.23 g/mol
LogP5.60
Rot. Bonds5

About 4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid

4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 28686539) has the molecular formula C20H13Cl2NO4 and a molecular weight of 402.23 g/mol. Its IUPAC name is 4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
PubChem CID28686539
Molecular FormulaC20H13Cl2NO4
Molecular Weight402.23 g/mol
Exact Mass401.02
IUPAC Name4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H13Cl2NO4/c21-14-9-13(10-15(22)11-14)18-7-5-17(27-18)6-8-19(24)23-16-3-1-12(2-4-16)20(25)26/h1-11H,(H,23,24)(H,25,26)/b8-6+
InChIKeyNVUCVGIZURWTPO-SOFGYWHQSA-N
XLogP5.60
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.23
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-aminophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 100828816
dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 17117500
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-hydroxyprop-2-enamide
CID 91678289
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17111967
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(2-methylpiperidin-1-yl)phenyl]prop-2-enamide
CID 17111995
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide
CID 26019650
(E)-N-(4-aminophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enamide
CID 100828761
(E)-N-(2-bromophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 22780629
2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide
CID 17117694
2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17114395
(E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 28689032
ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 17066448

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (CID 28686539) is 4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is NVUCVGIZURWTPO-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H13Cl2NO4/c21-14-9-13(10-15(22)11-14)18-7-5-17(27-18)6-8-19(24)23-16-3-1-12(2-4-16)20(25)26/h1-11H,(H,23,24)(H,25,26)/b8-6+.
What are the key properties of 4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 402.23 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 28686539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).