5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

C24H24O6 — CID 19106201

IUPAC5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCCOc1ccc(CCc2ccc(O)c(C(=O)O)c2)cc1.COc1cc2ccc1o2
InChIInChI=1S/C17H18O4.C7H6O2/c1-2-21-14-8-5-12(6-9-14)3-4-13-7-10-16(18)15(11-13)17(19)20;1-8-7-4-5-2-3-6(7)9-5/h5-11,18H,2-4H2,1H3,(H,19,20);2-4H,1H3
InChIKeyFFMFPNOFUUYBEB-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.15
Rot. Bonds7

About 5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 19106201) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID19106201
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCCOc1ccc(CCc2ccc(O)c(C(=O)O)c2)cc1.COc1cc2ccc1o2
InChIInChI=1S/C17H18O4.C7H6O2/c1-2-21-14-8-5-12(6-9-14)3-4-13-7-10-16(18)15(11-13)17(19)20;1-8-7-4-5-2-3-6(7)9-5/h5-11,18H,2-4H2,1H3,(H,19,20);2-4H,1H3
InChIKeyFFMFPNOFUUYBEB-UHFFFAOYSA-N
XLogP5.15
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-2-hydroxybenzoic acid;2-(2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 19106290
2-hydroxy-5-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 19106077
ethoxybenzene;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate
CID 18943265
ethoxybenzene;2-phenoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 18943279
2-ethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 18943225
2-hydroxy-4-propoxybenzoic acid;2-propan-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 19106280
4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
CID 171715332
5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 177409080
5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide
CID 19906009
4-ethoxy-2-methoxyphenol
CID 54107015
2-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzamide;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 21389516
5-(2-carboxyethyl)-2-ethoxybenzoic acid
CID 82052360

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of 5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene (CID 19106201) is 5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for 5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for 5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene is CCOc1ccc(CCc2ccc(O)c(C(=O)O)c2)cc1.COc1cc2ccc1o2.
What is the InChIKey of 5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is FFMFPNOFUUYBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4.C7H6O2/c1-2-21-14-8-5-12(6-9-14)3-4-13-7-10-16(18)15(11-13)17(19)20;1-8-7-4-5-2-3-6(7)9-5/h5-11,18H,2-4H2,1H3,(H,19,20);2-4H,1H3.
What are the key properties of 5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 408.45 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethoxyphenyl)ethyl]-2-hydroxybenzoic acid;2-methoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 19106201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).