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

C27H25NO4 — CID 10741142

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCOc1ccc(C2(Cc3ccncc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C27H25NO4/c1-31-23-11-10-19(16-24(23)32-20-6-2-3-7-20)27(17-18-12-14-28-15-13-18)25(29)21-8-4-5-9-22(21)26(27)30/h4-5,8-16,20H,2-3,6-7,17H2,1H3
InChIKeyMEWCMZLEQHMKEB-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.97
Rot. Bonds6

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

2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 10741142) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID10741142
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCOc1ccc(C2(Cc3ccncc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C27H25NO4/c1-31-23-11-10-19(16-24(23)32-20-6-2-3-7-20)27(17-18-12-14-28-15-13-18)25(29)21-8-4-5-9-22(21)26(27)30/h4-5,8-16,20H,2-3,6-7,17H2,1H3
InChIKeyMEWCMZLEQHMKEB-UHFFFAOYSA-N
XLogP4.97
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 10741142) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione is COc1ccc(C2(Cc3ccncc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is MEWCMZLEQHMKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-31-23-11-10-19(16-24(23)32-20-6-2-3-7-20)27(17-18-12-14-28-15-13-18)25(29)21-8-4-5-9-22(21)26(27)30/h4-5,8-16,20H,2-3,6-7,17H2,1H3.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione?
2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 427.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 10741142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).