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

C21H20N2O4 — CID 1257891

IUPAC3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)C(=O)NC1CCCCC1
InChIInChI=1S/C21H20N2O4/c22-13-16(20(24)23-17-7-2-1-3-8-17)12-18-9-10-19(27-18)14-5-4-6-15(11-14)21(25)26/h4-6,9-12,17H,1-3,7-8H2,(H,23,24)(H,25,26)/b16-12+
InChIKeySLAWFYLBTYPPFT-FOWTUZBSSA-N
MW364.40 g/mol
LogP4.00
Rot. Bonds5

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

3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 1257891) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID1257891
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)C(=O)NC1CCCCC1
InChIInChI=1S/C21H20N2O4/c22-13-16(20(24)23-17-7-2-1-3-8-17)12-18-9-10-19(27-18)14-5-4-6-15(11-14)21(25)26/h4-6,9-12,17H,1-3,7-8H2,(H,23,24)(H,25,26)/b16-12+
InChIKeySLAWFYLBTYPPFT-FOWTUZBSSA-N
XLogP4.00
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 1257891) is 3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)C(=O)NC1CCCCC1.
What is the InChIKey of 3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is SLAWFYLBTYPPFT-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H20N2O4/c22-13-16(20(24)23-17-7-2-1-3-8-17)12-18-9-10-19(27-18)14-5-4-6-15(11-14)21(25)26/h4-6,9-12,17H,1-3,7-8H2,(H,23,24)(H,25,26)/b16-12+.
What are the key properties of 3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 364.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1257891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).