2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione

C27H25NO5 — CID 10551233

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCOc1ccc(C2(Cc3ccncc3)C(=O)c3ccc(O)cc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C27H25NO5/c1-32-23-9-6-18(14-24(23)33-20-4-2-3-5-20)27(16-17-10-12-28-13-11-17)25(30)21-8-7-19(29)15-22(21)26(27)31/h6-15,20,29H,2-5,16H2,1H3
InChIKeyFQSYKPNKZQUWSH-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.68
Rot. Bonds6

About 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione

2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 10551233) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID10551233
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCOc1ccc(C2(Cc3ccncc3)C(=O)c3ccc(O)cc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C27H25NO5/c1-32-23-9-6-18(14-24(23)33-20-4-2-3-5-20)27(16-17-10-12-28-13-11-17)25(30)21-8-7-19(29)15-22(21)26(27)31/h6-15,20,29H,2-5,16H2,1H3
InChIKeyFQSYKPNKZQUWSH-UHFFFAOYSA-N
XLogP4.68
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 10551233) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is COc1ccc(C2(Cc3ccncc3)C(=O)c3ccc(O)cc3C2=O)cc1OC1CCCC1.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is FQSYKPNKZQUWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-32-23-9-6-18(14-24(23)33-20-4-2-3-5-20)27(16-17-10-12-28-13-11-17)25(30)21-8-7-19(29)15-22(21)26(27)31/h6-15,20,29H,2-5,16H2,1H3.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 443.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 10551233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).