3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one

C18H18O5 — CID 177413306

IUPAC3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one
SMILESCOc1cccc2c(O)cc(C3=CC(=O)CC3)c(OCCO)c12
InChIInChI=1S/C18H18O5/c1-22-16-4-2-3-13-15(21)10-14(11-5-6-12(20)9-11)18(17(13)16)23-8-7-19/h2-4,9-10,19,21H,5-8H2,1H3
InChIKeyTYOGQOOVHVCFTF-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.67
Rot. Bonds5

About 3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one

3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one (PubChem CID 177413306) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one
PubChem CID177413306
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one
SMILESCOc1cccc2c(O)cc(C3=CC(=O)CC3)c(OCCO)c12
InChIInChI=1S/C18H18O5/c1-22-16-4-2-3-13-15(21)10-14(11-5-6-12(20)9-11)18(17(13)16)23-8-7-19/h2-4,9-10,19,21H,5-8H2,1H3
InChIKeyTYOGQOOVHVCFTF-UHFFFAOYSA-N
XLogP2.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one?
The IUPAC name of 3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one (CID 177413306) is 3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one is COc1cccc2c(O)cc(C3=CC(=O)CC3)c(OCCO)c12.
What is the InChIKey of 3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one?
The InChIKey is TYOGQOOVHVCFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-22-16-4-2-3-13-15(21)10-14(11-5-6-12(20)9-11)18(17(13)16)23-8-7-19/h2-4,9-10,19,21H,5-8H2,1H3.
What are the key properties of 3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one?
3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one has a molecular weight of 314.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-1-(2-hydroxyethoxy)-8-methoxynaphthalen-2-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 177413306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).