N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

C20H16ClN3O5 — CID 22776195

IUPACN-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C20H16ClN3O5/c1-2-19(25)22-12-7-8-14(21)15(11-12)23-20(26)18-10-9-17(29-18)13-5-3-4-6-16(13)24(27)28/h3-11H,2H2,1H3,(H,22,25)(H,23,26)
InChIKeyRDAQZSXSGGLIGT-UHFFFAOYSA-N
MW413.82 g/mol
LogP5.11
Rot. Bonds6

About N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 22776195) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID22776195
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC NameN-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C20H16ClN3O5/c1-2-19(25)22-12-7-8-14(21)15(11-12)23-20(26)18-10-9-17(29-18)13-5-3-4-6-16(13)24(27)28/h3-11H,2H2,1H3,(H,22,25)(H,23,26)
InChIKeyRDAQZSXSGGLIGT-UHFFFAOYSA-N
XLogP5.11
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.82
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-(propanoylamino)phenyl]-2-nitrobenzamide
CID 895181
N-(4-chloro-2,5-dimethoxyphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 1315583
N-(4-acetamidophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 17426635
5-(2-chlorophenyl)-N-(2-nitrophenyl)furan-2-carboxamide
CID 2946540
N-(3-chloro-4-morpholin-4-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 1244911
5-(2-nitrophenyl)-N-(4-propan-2-ylphenyl)furan-2-carboxamide
CID 23877668
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4020168
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679
N-(4-butan-2-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 23880882
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 2911609
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 1423465
N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide
CID 55799201

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 22776195) is N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1.
What is the InChIKey of N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is RDAQZSXSGGLIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c1-2-19(25)22-12-7-8-14(21)15(11-12)23-20(26)18-10-9-17(29-18)13-5-3-4-6-16(13)24(27)28/h3-11H,2H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 413.82 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 22776195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).