N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide

C25H19F3N2O6 — CID 87871102

IUPACN-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(NO)c1ccc(OCCNC(=O)c2oc3ccccc3c2-c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C25H19F3N2O6/c26-25(27,28)36-20-8-4-2-6-18(20)21-17-5-1-3-7-19(17)35-22(21)24(32)29-13-14-34-16-11-9-15(10-12-16)23(31)30-33/h1-12,33H,13-14H2,(H,29,32)(H,30,31)
InChIKeyMGNYOMNAGGKTHF-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.93
Rot. Bonds8

About N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide

N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 87871102) has the molecular formula C25H19F3N2O6 and a molecular weight of 500.43 g/mol. Its IUPAC name is N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
PubChem CID87871102
Molecular FormulaC25H19F3N2O6
Molecular Weight500.43 g/mol
Exact Mass500.12
IUPAC NameN-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(NO)c1ccc(OCCNC(=O)c2oc3ccccc3c2-c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C25H19F3N2O6/c26-25(27,28)36-20-8-4-2-6-18(20)21-17-5-1-3-7-19(17)35-22(21)24(32)29-13-14-34-16-11-9-15(10-12-16)23(31)30-33/h1-12,33H,13-14H2,(H,29,32)(H,30,31)
InChIKeyMGNYOMNAGGKTHF-UHFFFAOYSA-N
XLogP4.93
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide (CID 87871102) is N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide is O=C(NO)c1ccc(OCCNC(=O)c2oc3ccccc3c2-c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is MGNYOMNAGGKTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O6/c26-25(27,28)36-20-8-4-2-6-18(20)21-17-5-1-3-7-19(17)35-22(21)24(32)29-13-14-34-16-11-9-15(10-12-16)23(31)30-33/h1-12,33H,13-14H2,(H,29,32)(H,30,31).
What are the key properties of N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide?
N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 500.43 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 87871102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).