ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate

C20H24O3 — CID 122232658

IUPACethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate
SMILESCCCC/C=C(\c1ccccc1)c1cc(C(=O)OCC)c(C)o1
InChIInChI=1S/C20H24O3/c1-4-6-8-13-17(16-11-9-7-10-12-16)19-14-18(15(3)23-19)20(21)22-5-2/h7,9-14H,4-6,8H2,1-3H3/b17-13+
InChIKeyHGBZHBYCJKJNOO-GHRIWEEISA-N
MW312.41 g/mol
LogP5.39
Rot. Bonds7

About ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate

ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate (PubChem CID 122232658) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate
PubChem CID122232658
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Nameethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate
SMILESCCCC/C=C(\c1ccccc1)c1cc(C(=O)OCC)c(C)o1
InChIInChI=1S/C20H24O3/c1-4-6-8-13-17(16-11-9-7-10-12-16)19-14-18(15(3)23-19)20(21)22-5-2/h7,9-14H,4-6,8H2,1-3H3/b17-13+
InChIKeyHGBZHBYCJKJNOO-GHRIWEEISA-N
XLogP5.39
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(Z)-1-ethoxy-1-oxooct-2-en-3-yl]-2-methylfuran-3-carboxylate
CID 177389872
ethyl 2-methyl-5-prop-1-en-2-ylfuran-3-carboxylate
CID 121223435
ethyl (Z)-3-(2,5-dimethylfuran-3-yl)-3-phenylprop-2-enoate
CID 102479878
ethyl 2-hexadec-1-enylbenzoate
CID 57037855
ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate
CID 102312423
ethyl 4-[(E)-dec-5-en-5-yl]benzoate
CID 102307363
CID 158970570
CID 158970570
sodium;hydride;1-phenyltetradec-1-enylbenzene
CID 173018182
2-(4-ethoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 12789057
ethyl 4-benzyl-5-methylfuran-2-carboxylate
CID 102582435
butylphosphane;diethyl benzene-1,2-dicarboxylate
CID 160516676
ethyl benzoate;phthalic acid
CID 159584831

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate (CID 122232658) is ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate is CCCC/C=C(\c1ccccc1)c1cc(C(=O)OCC)c(C)o1.
What is the InChIKey of ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate?
The InChIKey is HGBZHBYCJKJNOO-GHRIWEEISA-N. The full InChI is InChI=1S/C20H24O3/c1-4-6-8-13-17(16-11-9-7-10-12-16)19-14-18(15(3)23-19)20(21)22-5-2/h7,9-14H,4-6,8H2,1-3H3/b17-13+.
What are the key properties of ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate?
ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate is sourced from PubChem (CID 122232658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).