3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one

C18H18O5 — CID 165042832

IUPAC3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one
SMILESCCOC(C)Oc1ccc(C2C(=O)Oc3cc(O)ccc32)cc1
InChIInChI=1S/C18H18O5/c1-3-21-11(2)22-14-7-4-12(5-8-14)17-15-9-6-13(19)10-16(15)23-18(17)20/h4-11,17,19H,3H2,1-2H3
InChIKeyOKHCGFPKQHXITH-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.20
Rot. Bonds5

About 3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one

3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one (PubChem CID 165042832) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one
PubChem CID165042832
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one
SMILESCCOC(C)Oc1ccc(C2C(=O)Oc3cc(O)ccc32)cc1
InChIInChI=1S/C18H18O5/c1-3-21-11(2)22-14-7-4-12(5-8-14)17-15-9-6-13(19)10-16(15)23-18(17)20/h4-11,17,19H,3H2,1-2H3
InChIKeyOKHCGFPKQHXITH-UHFFFAOYSA-N
XLogP3.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-7-hydroxy-4-(4-methoxyphenyl)-4H-chromene-3-carboxylate
CID 3326186
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
5-hydroxy-3-(4-hydroxyphenyl)-3H-1-benzofuran-2-one
CID 18957401
2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid
CID 99637745
4-[[4-(1-ethoxyethoxy)phenyl]methyl]phenol
CID 23546598
2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3112858
4-(1-ethoxyethoxy)aniline
CID 139920192
ethane;1-ethoxyethoxybenzene;phenol;propane
CID 162122955
2-amino-7-hydroxy-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 2835001
[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate
CID 126556606
2-amino-1-[4-(1-ethoxyethoxy)phenyl]ethanol
CID 11379114
(6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one
CID 170383320

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one?
The IUPAC name of 3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one (CID 165042832) is 3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one.
What is the SMILES notation for 3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one?
The canonical SMILES for 3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one is CCOC(C)Oc1ccc(C2C(=O)Oc3cc(O)ccc32)cc1.
What is the InChIKey of 3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one?
The InChIKey is OKHCGFPKQHXITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-3-21-11(2)22-14-7-4-12(5-8-14)17-15-9-6-13(19)10-16(15)23-18(17)20/h4-11,17,19H,3H2,1-2H3.
What are the key properties of 3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one?
3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one has a molecular weight of 314.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one is sourced from PubChem (CID 165042832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).