methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate

C26H29NO5 — CID 121277009

IUPACmethyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate
SMILESCOC(=O)CC/C(C)=C/COc1ccccc1CN(C)C(=O)c1ccc2oc(C)cc2c1
InChIInChI=1S/C26H29NO5/c1-18(9-12-25(28)30-4)13-14-31-23-8-6-5-7-21(23)17-27(3)26(29)20-10-11-24-22(16-20)15-19(2)32-24/h5-8,10-11,13,15-16H,9,12,14,17H2,1-4H3/b18-13+
InChIKeyURIIYYMTHVVWJO-QGOAFFKASA-N
MW435.52 g/mol
LogP5.29
Rot. Bonds9

About methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate

methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate (PubChem CID 121277009) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate
PubChem CID121277009
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Namemethyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate
SMILESCOC(=O)CC/C(C)=C/COc1ccccc1CN(C)C(=O)c1ccc2oc(C)cc2c1
InChIInChI=1S/C26H29NO5/c1-18(9-12-25(28)30-4)13-14-31-23-8-6-5-7-21(23)17-27(3)26(29)20-10-11-24-22(16-20)15-19(2)32-24/h5-8,10-11,13,15-16H,9,12,14,17H2,1-4H3/b18-13+
InChIKeyURIIYYMTHVVWJO-QGOAFFKASA-N
XLogP5.29
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate with MolForge

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Related Compounds

methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate
CID 121277085
2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol
CID 157262306
5-bromo-N-[(2-ethoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide
CID 55957273
3-amino-N-[(2-methoxyphenyl)methyl]-N,4-dimethylbenzamide
CID 61027377
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide
CID 72922696
2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylquinoline-6-carboxamide
CID 55958040
4-bromo-3,5-dimethoxy-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 17412285
methyl 3-[(2-ethoxyphenyl)methyl-methylamino]propanoate
CID 60965925
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 134028521
3-chloro-4-iodo-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 103221354
4-amino-3-methoxy-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 104782446
N-[(2-ethoxyphenyl)methyl]-3-iodo-N-methylbenzamide
CID 61026834

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate?
The IUPAC name of methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate (CID 121277009) is methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate.
What is the SMILES notation for methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate?
The canonical SMILES for methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate is COC(=O)CC/C(C)=C/COc1ccccc1CN(C)C(=O)c1ccc2oc(C)cc2c1.
What is the InChIKey of methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate?
The InChIKey is URIIYYMTHVVWJO-QGOAFFKASA-N. The full InChI is InChI=1S/C26H29NO5/c1-18(9-12-25(28)30-4)13-14-31-23-8-6-5-7-21(23)17-27(3)26(29)20-10-11-24-22(16-20)15-19(2)32-24/h5-8,10-11,13,15-16H,9,12,14,17H2,1-4H3/b18-13+.
What are the key properties of methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate?
methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate has a molecular weight of 435.52 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate is sourced from PubChem (CID 121277009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).