methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate

C22H15N3O6 — CID 4594764

IUPACmethyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C#N)=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C22H15N3O6/c1-30-22(27)18-7-2-3-8-19(18)24-21(26)15(13-23)12-17-9-10-20(31-17)14-5-4-6-16(11-14)25(28)29/h2-12H,1H3,(H,24,26)
InChIKeyCDOVJXWSPMATDI-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.19
Rot. Bonds6

About methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate

methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate (PubChem CID 4594764) has the molecular formula C22H15N3O6 and a molecular weight of 417.38 g/mol. Its IUPAC name is methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
PubChem CID4594764
Molecular FormulaC22H15N3O6
Molecular Weight417.38 g/mol
Exact Mass417.10
IUPAC Namemethyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C#N)=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C22H15N3O6/c1-30-22(27)18-7-2-3-8-19(18)24-21(26)15(13-23)12-17-9-10-20(31-17)14-5-4-6-16(11-14)25(28)29/h2-12H,1H3,(H,24,26)
InChIKeyCDOVJXWSPMATDI-UHFFFAOYSA-N
XLogP4.19
TPSA135.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863676
2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 18863845
(E)-2-cyano-N-(4-ethylphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6103452
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518
2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 45465707
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 3137908
ethyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3757482
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 8828860
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 7025592
(E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 6197018

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate (CID 4594764) is methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(C#N)=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The InChIKey is CDOVJXWSPMATDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O6/c1-30-22(27)18-7-2-3-8-19(18)24-21(26)15(13-23)12-17-9-10-20(31-17)14-5-4-6-16(11-14)25(28)29/h2-12H,1H3,(H,24,26).
What are the key properties of methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 417.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 4594764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).