methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate

C23H26O6 — CID 9028845

IUPACmethyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate
SMILESCCOc1cc(/C=C2\CCC[C@H](C)C2=O)ccc1OCc1ccc(C(=O)OC)o1
InChIInChI=1S/C23H26O6/c1-4-27-21-13-16(12-17-7-5-6-15(2)22(17)24)8-10-19(21)28-14-18-9-11-20(29-18)23(25)26-3/h8-13,15H,4-7,14H2,1-3H3/b17-12+/t15-/m0/s1
InChIKeyKRAVGZCGJWYSOB-YSKWHIJTSA-N
MW398.46 g/mol
LogP4.82
Rot. Bonds7

About methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 9028845) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate
PubChem CID9028845
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Namemethyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate
SMILESCCOc1cc(/C=C2\CCC[C@H](C)C2=O)ccc1OCc1ccc(C(=O)OC)o1
InChIInChI=1S/C23H26O6/c1-4-27-21-13-16(12-17-7-5-6-15(2)22(17)24)8-10-19(21)28-14-18-9-11-20(29-18)23(25)26-3/h8-13,15H,4-7,14H2,1-3H3/b17-12+/t15-/m0/s1
InChIKeyKRAVGZCGJWYSOB-YSKWHIJTSA-N
XLogP4.82
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(2-ethoxy-4-methanehydrazonoylphenoxy)methyl]furan-2-carboxylate
CID 78678985
methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 9014367
N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide
CID 9028988
(2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 9028959
methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 9058526
ethyl 5-[(2-ethoxy-4-formylphenoxy)methyl]furan-2-carboxylate
CID 28913579
(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028586
methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 19660225
methyl 5-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 7654003
methyl 5-[[(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126389515
methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 47013724
methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 169458360

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate (CID 9028845) is methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate is CCOc1cc(/C=C2\CCC[C@H](C)C2=O)ccc1OCc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate?
The InChIKey is KRAVGZCGJWYSOB-YSKWHIJTSA-N. The full InChI is InChI=1S/C23H26O6/c1-4-27-21-13-16(12-17-7-5-6-15(2)22(17)24)8-10-19(21)28-14-18-9-11-20(29-18)23(25)26-3/h8-13,15H,4-7,14H2,1-3H3/b17-12+/t15-/m0/s1.
What are the key properties of methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate?
methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 9028845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).