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

C19H20F3NO6 — CID 22413450

IUPAC(E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESC/C=C(\C)CC(C(=O)O)c1c(NC(=O)C(F)(F)F)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C19H20F3NO6/c1-5-8(2)6-10(16(24)25)12-14(23-18(27)19(20,21)22)13-11(7-29-17(13)26)9(3)15(12)28-4/h5,10H,6-7H2,1-4H3,(H,23,27)(H,24,25)/b8-5+
InChIKeyQDCMFLXHHXHLBL-VMPITWQZSA-N
MW415.36 g/mol
LogP3.70
Rot. Bonds6

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

(E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 22413450) has the molecular formula C19H20F3NO6 and a molecular weight of 415.36 g/mol. Its IUPAC name is (E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID22413450
Molecular FormulaC19H20F3NO6
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC Name(E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESC/C=C(\C)CC(C(=O)O)c1c(NC(=O)C(F)(F)F)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C19H20F3NO6/c1-5-8(2)6-10(16(24)25)12-14(23-18(27)19(20,21)22)13-11(7-29-17(13)26)9(3)15(12)28-4/h5,10H,6-7H2,1-4H3,(H,23,27)(H,24,25)/b8-5+
InChIKeyQDCMFLXHHXHLBL-VMPITWQZSA-N
XLogP3.70
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.70
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)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 22413450) is (E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is C/C=C(\C)CC(C(=O)O)c1c(NC(=O)C(F)(F)F)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of (E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is QDCMFLXHHXHLBL-VMPITWQZSA-N. The full InChI is InChI=1S/C19H20F3NO6/c1-5-8(2)6-10(16(24)25)12-14(23-18(27)19(20,21)22)13-11(7-29-17(13)26)9(3)15(12)28-4/h5,10H,6-7H2,1-4H3,(H,23,27)(H,24,25)/b8-5+.
What are the key properties of (E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 415.36 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 22413450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).