methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate

C23H17N3O6 — CID 18863845

IUPACmethyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C23H17N3O6/c1-14-7-9-18(20(11-14)26(29)30)21-10-8-16(32-21)12-15(13-24)22(27)25-19-6-4-3-5-17(19)23(28)31-2/h3-12H,1-2H3,(H,25,27)/b15-12+
InChIKeyASKYBXLLXIRJQK-NTCAYCPXSA-N
MW431.40 g/mol
LogP4.50
Rot. Bonds6

About methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate

methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate (PubChem CID 18863845) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
PubChem CID18863845
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Namemethyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C23H17N3O6/c1-14-7-9-18(20(11-14)26(29)30)21-10-8-16(32-21)12-15(13-24)22(27)25-19-6-4-3-5-17(19)23(28)31-2/h3-12H,1-2H3,(H,25,27)/b15-12+
InChIKeyASKYBXLLXIRJQK-NTCAYCPXSA-N
XLogP4.50
TPSA135.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.50
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'}

Analyze methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863606
methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 4594764
(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6196994
(Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2275178
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863909
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 18863705
methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 2713030
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 4710451
(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6157377
2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 45465707
2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 5083666
methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 18863848

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate (CID 18863845) is methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1.
What is the InChIKey of methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The InChIKey is ASKYBXLLXIRJQK-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H17N3O6/c1-14-7-9-18(20(11-14)26(29)30)21-10-8-16(32-21)12-15(13-24)22(27)25-19-6-4-3-5-17(19)23(28)31-2/h3-12H,1-2H3,(H,25,27)/b15-12+.
What are the key properties of methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 431.40 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 18863845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).