propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C22H26Cl2FNO6 — CID 67046315

IUPACpropan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(NC(=O)C(F)(Cl)Cl)c1C/C=C(\C)CCC(=O)OC(C)C)C(=O)OC2
InChIInChI=1S/C22H26Cl2FNO6/c1-11(2)32-16(27)9-7-12(3)6-8-14-18(26-21(29)22(23,24)25)17-15(10-31-20(17)28)13(4)19(14)30-5/h6,11H,7-10H2,1-5H3,(H,26,29)/b12-6+
InChIKeyHARYRCYKIMNURU-WUXMJOGZSA-N
MW490.36 g/mol
LogP4.93
Rot. Bonds9

About propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 67046315) has the molecular formula C22H26Cl2FNO6 and a molecular weight of 490.36 g/mol. Its IUPAC name is propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID67046315
Molecular FormulaC22H26Cl2FNO6
Molecular Weight490.36 g/mol
Exact Mass489.11
IUPAC Namepropan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(NC(=O)C(F)(Cl)Cl)c1C/C=C(\C)CCC(=O)OC(C)C)C(=O)OC2
InChIInChI=1S/C22H26Cl2FNO6/c1-11(2)32-16(27)9-7-12(3)6-8-14-18(26-21(29)22(23,24)25)17-15(10-31-20(17)28)13(4)19(14)30-5/h6,11H,7-10H2,1-5H3,(H,26,29)/b12-6+
InChIKeyHARYRCYKIMNURU-WUXMJOGZSA-N
XLogP4.93
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 67046315) is propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1c(C)c2c(c(NC(=O)C(F)(Cl)Cl)c1C/C=C(\C)CCC(=O)OC(C)C)C(=O)OC2.
What is the InChIKey of propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is HARYRCYKIMNURU-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H26Cl2FNO6/c1-11(2)32-16(27)9-7-12(3)6-8-14-18(26-21(29)22(23,24)25)17-15(10-31-20(17)28)13(4)19(14)30-5/h6,11H,7-10H2,1-5H3,(H,26,29)/b12-6+.
What are the key properties of propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 490.36 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 67046315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).