methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

C17H23NO4 — CID 17408987

IUPACmethyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)N(C)C2CCCCC2)oc1C
InChIInChI=1S/C17H23NO4/c1-12-15(17(20)21-3)11-14(22-12)9-10-16(19)18(2)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3/b10-9+
InChIKeyAHLDFAIFXRLXCL-MDZDMXLPSA-N
MW305.37 g/mol
LogP3.18
Rot. Bonds4

About methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (PubChem CID 17408987) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
PubChem CID17408987
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)N(C)C2CCCCC2)oc1C
InChIInChI=1S/C17H23NO4/c1-12-15(17(20)21-3)11-14(22-12)9-10-16(19)18(2)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3/b10-9+
InChIKeyAHLDFAIFXRLXCL-MDZDMXLPSA-N
XLogP3.18
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoic acid
CID 53405830
methyl 5-[[cyclohexyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 39903877
methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17398738
(E)-N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 6231547
N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 4923225
(E)-N-cycloheptyl-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 55468763
methyl 5-[(E)-3-hydroxybut-1-enyl]-2-methylfuran-3-carboxylate
CID 103971136
methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate
CID 79348071
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
3-(4-chlorophenyl)-N-cyclohexyl-N-methylprop-2-enamide
CID 692470
methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate
CID 114193753
N-cyclohexyl-N-methylbut-2-enamide
CID 78907896

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (CID 17408987) is methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(/C=C/C(=O)N(C)C2CCCCC2)oc1C.
What is the InChIKey of methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The InChIKey is AHLDFAIFXRLXCL-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-15(17(20)21-3)11-14(22-12)9-10-16(19)18(2)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3/b10-9+.
What are the key properties of methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 17408987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).