methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate

C21H27NO4 — CID 139746355

IUPACmethyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate
SMILESC=CCc1c(C)c2c(c(NC)c1C/C=C(\C)CCC(=O)OC)C(=O)OC2
InChIInChI=1S/C21H27NO4/c1-6-7-15-14(3)17-12-26-21(24)19(17)20(22-4)16(15)10-8-13(2)9-11-18(23)25-5/h6,8,22H,1,7,9-12H2,2-5H3/b13-8+
InChIKeyXMYCQUFPNVBYCC-MDWZMJQESA-N
MW357.45 g/mol
LogP3.88
Rot. Bonds8

About methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate

methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate (PubChem CID 139746355) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate
PubChem CID139746355
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate
SMILESC=CCc1c(C)c2c(c(NC)c1C/C=C(\C)CCC(=O)OC)C(=O)OC2
InChIInChI=1S/C21H27NO4/c1-6-7-15-14(3)17-12-26-21(24)19(17)20(22-4)16(15)10-8-13(2)9-11-18(23)25-5/h6,8,22H,1,7,9-12H2,2-5H3/b13-8+
InChIKeyXMYCQUFPNVBYCC-MDWZMJQESA-N
XLogP3.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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-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-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 86749561
methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 139746357
(E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67735112
ethyl 6-[4-(carbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54425524
methyl 6-[6-(1-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 57049228
tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 71287248
methyl 6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 85115677
methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 57157006
tert-butyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 77493151
methyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67047289

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate?
The IUPAC name of 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) is methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate.
What is the SMILES notation for methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate?
The canonical SMILES for methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate is C=CCc1c(C)c2c(c(NC)c1C/C=C(\C)CCC(=O)OC)C(=O)OC2.
What is the InChIKey of methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate?
The InChIKey is XMYCQUFPNVBYCC-MDWZMJQESA-N. The full InChI is InChI=1S/C21H27NO4/c1-6-7-15-14(3)17-12-26-21(24)19(17)20(22-4)16(15)10-8-13(2)9-11-18(23)25-5/h6,8,22H,1,7,9-12H2,2-5H3/b13-8+.
What are the key properties of methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate?
methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate has a molecular weight of 357.45 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate is sourced from PubChem (CID 139746355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).