(E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C27H28FNO7 — CID 89424077

IUPAC(E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESC/C(=C\Cc1c(C)c(C)c2c(c1OC(=O)CC(=O)NCc1ccccc1F)C(=O)OC2)CCC(=O)O
InChIInChI=1S/C27H28FNO7/c1-15(9-11-23(31)32)8-10-19-16(2)17(3)20-14-35-27(34)25(20)26(19)36-24(33)12-22(30)29-13-18-6-4-5-7-21(18)28/h4-8H,9-14H2,1-3H3,(H,29,30)(H,31,32)/b15-8+
InChIKeyIVPUPRINLYDCGU-OVCLIPMQSA-N
MW497.52 g/mol
LogP4.08
Rot. Bonds10

About (E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 89424077) has the molecular formula C27H28FNO7 and a molecular weight of 497.52 g/mol. Its IUPAC name is (E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID89424077
Molecular FormulaC27H28FNO7
Molecular Weight497.52 g/mol
Exact Mass497.18
IUPAC Name(E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESC/C(=C\Cc1c(C)c(C)c2c(c1OC(=O)CC(=O)NCc1ccccc1F)C(=O)OC2)CCC(=O)O
InChIInChI=1S/C27H28FNO7/c1-15(9-11-23(31)32)8-10-19-16(2)17(3)20-14-35-27(34)25(20)26(19)36-24(33)12-22(30)29-13-18-6-4-5-7-21(18)28/h4-8H,9-14H2,1-3H3,(H,29,30)(H,31,32)/b15-8+
InChIKeyIVPUPRINLYDCGU-OVCLIPMQSA-N
XLogP4.08
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide
CID 163088529
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54555300
(E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 87914894
methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate
CID 10530370
(E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905506
5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 58521173
(2-chloro-3,4-dimethoxyphenyl) (E)-6-[6-methoxy-7-methyl-3-oxo-4-(propan-2-ylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67047293
methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 101141979
(E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67748458
6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 91636871

Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 89424077) is (E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is C/C(=C\Cc1c(C)c(C)c2c(c1OC(=O)CC(=O)NCc1ccccc1F)C(=O)OC2)CCC(=O)O.
What is the InChIKey of (E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is IVPUPRINLYDCGU-OVCLIPMQSA-N. The full InChI is InChI=1S/C27H28FNO7/c1-15(9-11-23(31)32)8-10-19-16(2)17(3)20-14-35-27(34)25(20)26(19)36-24(33)12-22(30)29-13-18-6-4-5-7-21(18)28/h4-8H,9-14H2,1-3H3,(H,29,30)(H,31,32)/b15-8+.
What are the key properties of (E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 497.52 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]oxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 89424077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).