methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate

C17H18O5 — CID 54737465

IUPACmethyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate
SMILESCOC(=O)/C(C)=C1/OC(=O)C(c2ccc(C(C)C)cc2)=C1O
InChIInChI=1S/C17H18O5/c1-9(2)11-5-7-12(8-6-11)13-14(18)15(22-17(13)20)10(3)16(19)21-4/h5-9,18H,1-4H3/b15-10+
InChIKeyKJMPMYIAQOWSGQ-XNTDXEJSSA-N
MW302.33 g/mol
LogP3.08
Rot. Bonds3

About methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate

methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate (PubChem CID 54737465) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate
PubChem CID54737465
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namemethyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate
SMILESCOC(=O)/C(C)=C1/OC(=O)C(c2ccc(C(C)C)cc2)=C1O
InChIInChI=1S/C17H18O5/c1-9(2)11-5-7-12(8-6-11)13-14(18)15(22-17(13)20)10(3)16(19)21-4/h5-9,18H,1-4H3/b15-10+
InChIKeyKJMPMYIAQOWSGQ-XNTDXEJSSA-N
XLogP3.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate with MolForge

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Related Compounds

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CID 54678489
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6,7,8,9-Tetrahydro-4-hydroxy-3-(1-phenylpropyl)cyclohepta[B]pyran-2-one
CID 54708746
Hhpp-cpo
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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate?
The IUPAC name of methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate (CID 54737465) is methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate.
What is the SMILES notation for methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate?
The canonical SMILES for methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate is COC(=O)/C(C)=C1/OC(=O)C(c2ccc(C(C)C)cc2)=C1O.
What is the InChIKey of methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate?
The InChIKey is KJMPMYIAQOWSGQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H18O5/c1-9(2)11-5-7-12(8-6-11)13-14(18)15(22-17(13)20)10(3)16(19)21-4/h5-9,18H,1-4H3/b15-10+.
What are the key properties of methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate?
methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate has a molecular weight of 302.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate is sourced from PubChem (CID 54737465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).