(Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid

C25H26F3NO6 — CID 19434224

IUPAC(Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid
SMILESCNc1c(C/C=C(/C(O)C(C)(C(=O)O)c2ccccc2)C(F)(F)F)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C25H26F3NO6/c1-13-16-12-35-22(31)18(16)19(29-3)15(20(13)34-4)10-11-17(25(26,27)28)21(30)24(2,23(32)33)14-8-6-5-7-9-14/h5-9,11,21,29-30H,10,12H2,1-4H3,(H,32,33)/b17-11-
InChIKeyMWNUREVPDNHROI-BOPFTXTBSA-N
MW493.48 g/mol
LogP4.15
Rot. Bonds8

About (Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid

(Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid (PubChem CID 19434224) has the molecular formula C25H26F3NO6 and a molecular weight of 493.48 g/mol. Its IUPAC name is (Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid
PubChem CID19434224
Molecular FormulaC25H26F3NO6
Molecular Weight493.48 g/mol
Exact Mass493.17
IUPAC Name(Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid
SMILESCNc1c(C/C=C(/C(O)C(C)(C(=O)O)c2ccccc2)C(F)(F)F)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C25H26F3NO6/c1-13-16-12-35-22(31)18(16)19(29-3)15(20(13)34-4)10-11-17(25(26,27)28)21(30)24(2,23(32)33)14-8-6-5-7-9-14/h5-9,11,21,29-30H,10,12H2,1-4H3,(H,32,33)/b17-11-
InChIKeyMWNUREVPDNHROI-BOPFTXTBSA-N
XLogP4.15
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid?
The IUPAC name of (Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid (CID 19434224) is (Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid.
What is the SMILES notation for (Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid?
The canonical SMILES for (Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid is CNc1c(C/C=C(/C(O)C(C)(C(=O)O)c2ccccc2)C(F)(F)F)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of (Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid?
The InChIKey is MWNUREVPDNHROI-BOPFTXTBSA-N. The full InChI is InChI=1S/C25H26F3NO6/c1-13-16-12-35-22(31)18(16)19(29-3)15(20(13)34-4)10-11-17(25(26,27)28)21(30)24(2,23(32)33)14-8-6-5-7-9-14/h5-9,11,21,29-30H,10,12H2,1-4H3,(H,32,33)/b17-11-.
What are the key properties of (Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid?
(Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid has a molecular weight of 493.48 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-2-methyl-2-phenyl-4-(trifluoromethyl)hex-4-enoic acid is sourced from PubChem (CID 19434224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).