(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide

C15H13ClN2O6 — CID 9092235

IUPAC(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c(OC)cc1Cl
InChIInChI=1S/C15H13ClN2O6/c1-22-12-8-11(13(23-2)7-10(12)16)17-14(19)5-3-9-4-6-15(24-9)18(20)21/h3-8H,1-2H3,(H,17,19)/b5-3+
InChIKeyJFMUDTOHEHFWPW-HWKANZROSA-N
MW352.73 g/mol
LogP3.51
Rot. Bonds6

About (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide

(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 9092235) has the molecular formula C15H13ClN2O6 and a molecular weight of 352.73 g/mol. Its IUPAC name is (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID9092235
Molecular FormulaC15H13ClN2O6
Molecular Weight352.73 g/mol
Exact Mass352.05
IUPAC Name(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c(OC)cc1Cl
InChIInChI=1S/C15H13ClN2O6/c1-22-12-8-11(13(23-2)7-10(12)16)17-14(19)5-3-9-4-6-15(24-9)18(20)21/h3-8H,1-2H3,(H,17,19)/b5-3+
InChIKeyJFMUDTOHEHFWPW-HWKANZROSA-N
XLogP3.51
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 1223760
3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 3530863
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671416
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551958
N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide
CID 2839569
(E)-N-(2,4-difluorophenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 7039893
(2E,4E)-N-(4-chloro-2,5-dimethoxyphenyl)hexa-2,4-dienamide
CID 9439076
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1181184
(E)-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336300
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5213145
N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1069724
3-(2-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 2905603

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 9092235) is (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide is COc1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c(OC)cc1Cl.
What is the InChIKey of (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is JFMUDTOHEHFWPW-HWKANZROSA-N. The full InChI is InChI=1S/C15H13ClN2O6/c1-22-12-8-11(13(23-2)7-10(12)16)17-14(19)5-3-9-4-6-15(24-9)18(20)21/h3-8H,1-2H3,(H,17,19)/b5-3+.
What are the key properties of (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 352.73 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 9092235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).