methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

C20H19NO5 — CID 57157006

IUPACmethyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESC#Cc1c(C)c2c(c(N=C=O)c1CC=C(C)CCC(=O)OC)C(=O)OC2
InChIInChI=1S/C20H19NO5/c1-5-14-13(3)16-10-26-20(24)18(16)19(21-11-22)15(14)8-6-12(2)7-9-17(23)25-4/h1,6H,7-10H2,2-4H3
InChIKeyDQWYPDJDTUYDKR-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.06
Rot. Bonds6

About methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 57157006) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID57157006
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESC#Cc1c(C)c2c(c(N=C=O)c1CC=C(C)CCC(=O)OC)C(=O)OC2
InChIInChI=1S/C20H19NO5/c1-5-14-13(3)16-10-26-20(24)18(16)19(21-11-22)15(14)8-6-12(2)7-9-17(23)25-4/h1,6H,7-10H2,2-4H3
InChIKeyDQWYPDJDTUYDKR-UHFFFAOYSA-N
XLogP3.06
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.06
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate with MolForge

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Launch Full Analysis

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 (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746354
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 (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 6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 85115677
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)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate
CID 10530370
methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 57141842
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071

Frequently Asked Questions

What is the IUPAC name of methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (CID 57157006) is methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is C#Cc1c(C)c2c(c(N=C=O)c1CC=C(C)CCC(=O)OC)C(=O)OC2.
What is the InChIKey of methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is DQWYPDJDTUYDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-5-14-13(3)16-10-26-20(24)18(16)19(21-11-22)15(14)8-6-12(2)7-9-17(23)25-4/h1,6H,7-10H2,2-4H3.
What are the key properties of methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 353.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 57157006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).