N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

C20H17N3O6 — CID 1225419

IUPACN-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1ccc(OCc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6/c1-12-2-8-17(16(10-12)23(26)27)28-11-15-7-9-18(29-15)20(25)22-14-5-3-13(4-6-14)19(21)24/h2-10H,11H2,1H3,(H2,21,24)(H,22,25)
InChIKeyRFWYRKRQZNEKPN-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.43
Rot. Bonds7

About N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 1225419) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID1225419
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC NameN-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1ccc(OCc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6/c1-12-2-8-17(16(10-12)23(26)27)28-11-15-7-9-18(29-15)20(25)22-14-5-3-13(4-6-14)19(21)24/h2-10H,11H2,1H3,(H2,21,24)(H,22,25)
InChIKeyRFWYRKRQZNEKPN-UHFFFAOYSA-N
XLogP3.43
TPSA137.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (CID 1225419) is N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is Cc1ccc(OCc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is RFWYRKRQZNEKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-12-2-8-17(16(10-12)23(26)27)28-11-15-7-9-18(29-15)20(25)22-14-5-3-13(4-6-14)19(21)24/h2-10H,11H2,1H3,(H2,21,24)(H,22,25).
What are the key properties of N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 395.37 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 1225419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).