ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate

C21H25NO4 — CID 100945168

IUPACethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate
SMILESCCOC(=O)/C=C/C(C(C)C)N(Cc1ccco1)C(=O)c1ccccc1
InChIInChI=1S/C21H25NO4/c1-4-25-20(23)13-12-19(16(2)3)22(15-18-11-8-14-26-18)21(24)17-9-6-5-7-10-17/h5-14,16,19H,4,15H2,1-3H3/b13-12+
InChIKeyGINFQACRMFQZMN-OUKQBFOZSA-N
MW355.43 g/mol
LogP4.07
Rot. Bonds8

About ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate

ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate (PubChem CID 100945168) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate
PubChem CID100945168
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate
SMILESCCOC(=O)/C=C/C(C(C)C)N(Cc1ccco1)C(=O)c1ccccc1
InChIInChI=1S/C21H25NO4/c1-4-25-20(23)13-12-19(16(2)3)22(15-18-11-8-14-26-18)21(24)17-9-6-5-7-10-17/h5-14,16,19H,4,15H2,1-3H3/b13-12+
InChIKeyGINFQACRMFQZMN-OUKQBFOZSA-N
XLogP4.07
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2R)-2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141804
ethyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674882
N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-(furan-2-ylmethyl)benzamide
CID 132988725
ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate
CID 101271254
ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate
CID 135074179
ethyl (E)-4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoate
CID 80549181
ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93142356
methyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679377
ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate
CID 73293860
ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675948
ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate
CID 45257437
3-[benzoyl(furan-2-ylmethyl)amino]-2-methylpropanoic acid
CID 82324557

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate?
The IUPAC name of ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate (CID 100945168) is ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate is CCOC(=O)/C=C/C(C(C)C)N(Cc1ccco1)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate?
The InChIKey is GINFQACRMFQZMN-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-25-20(23)13-12-19(16(2)3)22(15-18-11-8-14-26-18)21(24)17-9-6-5-7-10-17/h5-14,16,19H,4,15H2,1-3H3/b13-12+.
What are the key properties of ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate?
ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate has a molecular weight of 355.43 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate is sourced from PubChem (CID 100945168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).