methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C20H20FNO5 — CID 139746354

IUPACmethyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(C=CF)c(C)c2c(c1N=C=O)C(=O)OC2
InChIInChI=1S/C20H20FNO5/c1-12(5-7-17(24)26-3)4-6-15-14(8-9-21)13(2)16-10-27-20(25)18(16)19(15)22-11-23/h4,8-9H,5-7,10H2,1-3H3/b9-8?,12-4+
InChIKeyXYRLBFSQYQSHKM-STSVXADLSA-N
MW373.38 g/mol
LogP4.01
Rot. Bonds7

About methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 139746354) has the molecular formula C20H20FNO5 and a molecular weight of 373.38 g/mol. Its IUPAC name is methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID139746354
Molecular FormulaC20H20FNO5
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Namemethyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(C=CF)c(C)c2c(c1N=C=O)C(=O)OC2
InChIInChI=1S/C20H20FNO5/c1-12(5-7-17(24)26-3)4-6-15-14(8-9-21)13(2)16-10-27-20(25)18(16)19(15)22-11-23/h4,8-9H,5-7,10H2,1-3H3/b9-8?,12-4+
InChIKeyXYRLBFSQYQSHKM-STSVXADLSA-N
XLogP4.01
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[6-(1-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 57049228
methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 57157006
methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746384
methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746363
methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 139746357
methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 86749561
(2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid
CID 173309591
methyl 6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 85115677
methyl 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoate
CID 57184117
methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate
CID 139746355
methyl (E)-6-[6-ethyl-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 86749567
methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 10840171

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 139746354) is methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COC(=O)CC/C(C)=C/Cc1c(C=CF)c(C)c2c(c1N=C=O)C(=O)OC2.
What is the InChIKey of methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is XYRLBFSQYQSHKM-STSVXADLSA-N. The full InChI is InChI=1S/C20H20FNO5/c1-12(5-7-17(24)26-3)4-6-15-14(8-9-21)13(2)16-10-27-20(25)18(16)19(15)22-11-23/h4,8-9H,5-7,10H2,1-3H3/b9-8?,12-4+.
What are the key properties of methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 373.38 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 139746354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).