2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide

C22H21F2N3O4 — CID 170281090

IUPAC2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide
SMILESC=C(CNc1cc(-c2ccc(OC(C)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)N(C)O
InChIInChI=1S/C22H21F2N3O4/c1-13(21(28)27(3)29)12-26-19-10-17(20-16(8-9-30-20)18(19)11-25)14-4-6-15(7-5-14)31-22(2,23)24/h4-7,10,26,29H,1,8-9,12H2,2-3H3
InChIKeyXTYAFFVSQHZUPG-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.97
Rot. Bonds7

About 2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide

2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide (PubChem CID 170281090) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide
PubChem CID170281090
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC Name2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide
SMILESC=C(CNc1cc(-c2ccc(OC(C)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)N(C)O
InChIInChI=1S/C22H21F2N3O4/c1-13(21(28)27(3)29)12-26-19-10-17(20-16(8-9-30-20)18(19)11-25)14-4-6-15(7-5-14)31-22(2,23)24/h4-7,10,26,29H,1,8-9,12H2,2-3H3
InChIKeyXTYAFFVSQHZUPG-UHFFFAOYSA-N
XLogP3.97
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide?
The IUPAC name of 2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide (CID 170281090) is 2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide.
What is the SMILES notation for 2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide?
The canonical SMILES for 2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide is C=C(CNc1cc(-c2ccc(OC(C)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)N(C)O.
What is the InChIKey of 2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide?
The InChIKey is XTYAFFVSQHZUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c1-13(21(28)27(3)29)12-26-19-10-17(20-16(8-9-30-20)18(19)11-25)14-4-6-15(7-5-14)31-22(2,23)24/h4-7,10,26,29H,1,8-9,12H2,2-3H3.
What are the key properties of 2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide?
2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide has a molecular weight of 429.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide is sourced from PubChem (CID 170281090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).