methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate

C28H31NO5 — CID 121277085

IUPACmethyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate
SMILESCOC(=O)CC/C(C)=C/COc1ccccc1CN(C)C(=O)c1ccc(-c2ccc(C)o2)cc1
InChIInChI=1S/C28H31NO5/c1-20(9-16-27(30)32-4)17-18-33-25-8-6-5-7-24(25)19-29(3)28(31)23-13-11-22(12-14-23)26-15-10-21(2)34-26/h5-8,10-15,17H,9,16,18-19H2,1-4H3/b20-17+
InChIKeyJXHMXRIISKKORG-LVZFUZTISA-N
MW461.56 g/mol
LogP5.81
Rot. Bonds10

About methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate

methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate (PubChem CID 121277085) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate
PubChem CID121277085
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namemethyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate
SMILESCOC(=O)CC/C(C)=C/COc1ccccc1CN(C)C(=O)c1ccc(-c2ccc(C)o2)cc1
InChIInChI=1S/C28H31NO5/c1-20(9-16-27(30)32-4)17-18-33-25-8-6-5-7-24(25)19-29(3)28(31)23-13-11-22(12-14-23)26-15-10-21(2)34-26/h5-8,10-15,17H,9,16,18-19H2,1-4H3/b20-17+
InChIKeyJXHMXRIISKKORG-LVZFUZTISA-N
XLogP5.81
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.81
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-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate with MolForge

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Related Compounds

methyl (E)-4-methyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hex-4-enoate
CID 121277009
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-4-(5-methylfuran-2-yl)benzamide
CID 131922153
(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid
CID 121269406
N-methyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 134047601
2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
CID 121269401
5-(4-acetylphenyl)-N-[(2-chlorophenyl)methyl]-N-methylfuran-2-carboxamide
CID 18111471
ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate
CID 145061898
N-[(2S)-2,3-dihydroxypropyl]-N-methyl-4-(5-methylfuran-2-yl)benzamide
CID 95125149
methyl 4-[methyl-[(2-methylphenyl)methyl]carbamoyl]benzoate
CID 9368938
methyl 3-[(2-ethoxyphenyl)methyl-methylamino]propanoate
CID 60965925
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 134028521
N-[(2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)benzamide
CID 71690177

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate?
The IUPAC name of methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate (CID 121277085) is methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate.
What is the SMILES notation for methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate?
The canonical SMILES for methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate is COC(=O)CC/C(C)=C/COc1ccccc1CN(C)C(=O)c1ccc(-c2ccc(C)o2)cc1.
What is the InChIKey of methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate?
The InChIKey is JXHMXRIISKKORG-LVZFUZTISA-N. The full InChI is InChI=1S/C28H31NO5/c1-20(9-16-27(30)32-4)17-18-33-25-8-6-5-7-24(25)19-29(3)28(31)23-13-11-22(12-14-23)26-15-10-21(2)34-26/h5-8,10-15,17H,9,16,18-19H2,1-4H3/b20-17+.
What are the key properties of methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate?
methyl (E)-4-methyl-6-[2-[[methyl-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate has a molecular weight of 461.56 g/mol, XLogP of 5.81, 10 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-[4-(5-methylfuran-2-yl)benzoyl]amino]methyl]phenoxy]hex-4-enoate is sourced from PubChem (CID 121277085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).