(E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C19H21F2NO6 — CID 18658447

IUPAC(E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(NC(=O)C(F)F)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C19H21F2NO6/c1-9(5-7-13(23)24)4-6-11-15(22-18(25)17(20)21)14-12(8-28-19(14)26)10(2)16(11)27-3/h4,17H,5-8H2,1-3H3,(H,22,25)(H,23,24)/b9-4+
InChIKeyNJDWSJGKEGAREE-RUDMXATFSA-N
MW397.37 g/mol
LogP3.23
Rot. Bonds8

About (E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 18658447) has the molecular formula C19H21F2NO6 and a molecular weight of 397.37 g/mol. Its IUPAC name is (E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID18658447
Molecular FormulaC19H21F2NO6
Molecular Weight397.37 g/mol
Exact Mass397.13
IUPAC Name(E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(NC(=O)C(F)F)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C19H21F2NO6/c1-9(5-7-13(23)24)4-6-11-15(22-18(25)17(20)21)14-12(8-28-19(14)26)10(2)16(11)27-3/h4,17H,5-8H2,1-3H3,(H,22,25)(H,23,24)/b9-4+
InChIKeyNJDWSJGKEGAREE-RUDMXATFSA-N
XLogP3.23
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 18658447) is (E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COc1c(C)c2c(c(NC(=O)C(F)F)c1C/C=C(\C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is NJDWSJGKEGAREE-RUDMXATFSA-N. The full InChI is InChI=1S/C19H21F2NO6/c1-9(5-7-13(23)24)4-6-11-15(22-18(25)17(20)21)14-12(8-28-19(14)26)10(2)16(11)27-3/h4,17H,5-8H2,1-3H3,(H,22,25)(H,23,24)/b9-4+.
What are the key properties of (E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 397.37 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 18658447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).