1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one

C17H18O5 — CID 54123421

IUPAC1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCCOc1cc(OC)cc(O)c1C(=O)C=Cc1ccc(C)o1
InChIInChI=1S/C17H18O5/c1-4-21-16-10-13(20-3)9-15(19)17(16)14(18)8-7-12-6-5-11(2)22-12/h5-10,19H,4H2,1-3H3
InChIKeyNPHSCULZSOMCIR-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.60
Rot. Bonds6

About 1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one

1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 54123421) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID54123421
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCCOc1cc(OC)cc(O)c1C(=O)C=Cc1ccc(C)o1
InChIInChI=1S/C17H18O5/c1-4-21-16-10-13(20-3)9-15(19)17(16)14(18)8-7-12-6-5-11(2)22-12/h5-10,19H,4H2,1-3H3
InChIKeyNPHSCULZSOMCIR-UHFFFAOYSA-N
XLogP3.60
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-3-methoxy-N'-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]benzohydrazide
CID 51162629
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
3-(2-ethylphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 162819524
3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate
CID 70551644
(E)-N'-[2-(4-methoxyphenoxy)acetyl]-3-(5-methylfuran-2-yl)prop-2-enehydrazide
CID 6146665
(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
CID 89141541
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 174844694
3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789465
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 54123421) is 1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is CCOc1cc(OC)cc(O)c1C(=O)C=Cc1ccc(C)o1.
What is the InChIKey of 1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is NPHSCULZSOMCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-4-21-16-10-13(20-3)9-15(19)17(16)14(18)8-7-12-6-5-11(2)22-12/h5-10,19H,4H2,1-3H3.
What are the key properties of 1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 302.33 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-6-hydroxy-4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 54123421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).