3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide

C20H15ClN2O5 — CID 3530863

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H15ClN2O5/c1-27-19-9-6-15(23(25)26)12-17(19)22-20(24)11-8-16-7-10-18(28-16)13-2-4-14(21)5-3-13/h2-12H,1H3,(H,22,24)
InChIKeyDAFSYYOXSPUBEF-UHFFFAOYSA-N
MW398.80 g/mol
LogP5.17
Rot. Bonds6

About 3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide

3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide (PubChem CID 3530863) has the molecular formula C20H15ClN2O5 and a molecular weight of 398.80 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
PubChem CID3530863
Molecular FormulaC20H15ClN2O5
Molecular Weight398.80 g/mol
Exact Mass398.07
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H15ClN2O5/c1-27-19-9-6-15(23(25)26)12-17(19)22-20(24)11-8-16-7-10-18(28-16)13-2-4-14(21)5-3-13/h2-12H,1H3,(H,22,24)
InChIKeyDAFSYYOXSPUBEF-UHFFFAOYSA-N
XLogP5.17
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.80
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 17114368
(E)-N-(2-chloro-5-nitrophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 22780766
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4031686
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 19630742
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5213145
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17116589
(E)-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800692
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9092235
(E)-3-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 26582535
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 23098409
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
N-[4-[3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
CID 4312319

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide (CID 3530863) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
The InChIKey is DAFSYYOXSPUBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5/c1-27-19-9-6-15(23(25)26)12-17(19)22-20(24)11-8-16-7-10-18(28-16)13-2-4-14(21)5-3-13/h2-12H,1H3,(H,22,24).
What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide has a molecular weight of 398.80 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3530863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).