2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione

C28H26O5 — CID 10789320

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione
SMILESCOc1ccc(C2(Cc3ccc(O)cc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C28H26O5/c1-32-24-15-12-19(16-25(24)33-21-6-2-3-7-21)28(17-18-10-13-20(29)14-11-18)26(30)22-8-4-5-9-23(22)27(28)31/h4-5,8-16,21,29H,2-3,6-7,17H2,1H3
InChIKeyZKKBPFFSXGWZMM-UHFFFAOYSA-N
MW442.51 g/mol
LogP5.28
Rot. Bonds6

About 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione

2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione (PubChem CID 10789320) has the molecular formula C28H26O5 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione
PubChem CID10789320
Molecular FormulaC28H26O5
Molecular Weight442.51 g/mol
Exact Mass442.18
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione
SMILESCOc1ccc(C2(Cc3ccc(O)cc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C28H26O5/c1-32-24-15-12-19(16-25(24)33-21-6-2-3-7-21)28(17-18-10-13-20(29)14-11-18)26(30)22-8-4-5-9-23(22)27(28)31/h4-5,8-16,21,29H,2-3,6-7,17H2,1H3
InChIKeyZKKBPFFSXGWZMM-UHFFFAOYSA-N
XLogP5.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
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-[(4-hydroxyphenyl)methyl]indene-1,3-dione?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione (CID 10789320) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione is COc1ccc(C2(Cc3ccc(O)cc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione?
The InChIKey is ZKKBPFFSXGWZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O5/c1-32-24-15-12-19(16-25(24)33-21-6-2-3-7-21)28(17-18-10-13-20(29)14-11-18)26(30)22-8-4-5-9-23(22)27(28)31/h4-5,8-16,21,29H,2-3,6-7,17H2,1H3.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione?
2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione has a molecular weight of 442.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione is sourced from PubChem (CID 10789320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).