2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide

C22H18ClN3O6 — CID 154645971

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C22H18ClN3O6/c1-22(2,21(28)25-24-13-18-11-12-19(31-18)26(29)30)32-17-9-5-15(6-10-17)20(27)14-3-7-16(23)8-4-14/h3-13H,1-2H3,(H,25,28)/b24-13+
InChIKeyDNRIMNVNGKNYJD-ZMOGYAJESA-N
MW455.85 g/mol
LogP4.38
Rot. Bonds8

About 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide

2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide (PubChem CID 154645971) has the molecular formula C22H18ClN3O6 and a molecular weight of 455.85 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide
PubChem CID154645971
Molecular FormulaC22H18ClN3O6
Molecular Weight455.85 g/mol
Exact Mass455.09
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C22H18ClN3O6/c1-22(2,21(28)25-24-13-18-11-12-19(31-18)26(29)30)32-17-9-5-15(6-10-17)20(27)14-3-7-16(23)8-4-14/h3-13H,1-2H3,(H,25,28)/b24-13+
InChIKeyDNRIMNVNGKNYJD-ZMOGYAJESA-N
XLogP4.38
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 154646053
tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6036448
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
N-[(4-bromophenyl)methylideneamino]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 5261629
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 90675804
2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 833741
3-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 721907
2,4-dichloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 825585
4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 172987811
[3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate
CID 25143517
4-tert-butyl-N-[2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6382765
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide (CID 154645971) is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide?
The InChIKey is DNRIMNVNGKNYJD-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18ClN3O6/c1-22(2,21(28)25-24-13-18-11-12-19(31-18)26(29)30)32-17-9-5-15(6-10-17)20(27)14-3-7-16(23)8-4-14/h3-13H,1-2H3,(H,25,28)/b24-13+.
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide?
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide has a molecular weight of 455.85 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 154645971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).