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

C28H26O4 — CID 10502542

IUPAC2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione
SMILESCOc1ccc(C2(Cc3ccccc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C28H26O4/c1-31-24-16-15-20(17-25(24)32-21-11-5-6-12-21)28(18-19-9-3-2-4-10-19)26(29)22-13-7-8-14-23(22)27(28)30/h2-4,7-10,13-17,21H,5-6,11-12,18H2,1H3
InChIKeyQGANODRXZGAKQW-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.58
Rot. Bonds6

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

2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione (PubChem CID 10502542) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione.

Molecular Properties

Compound Name2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione
PubChem CID10502542
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Name2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione
SMILESCOc1ccc(C2(Cc3ccccc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C28H26O4/c1-31-24-16-15-20(17-25(24)32-21-11-5-6-12-21)28(18-19-9-3-2-4-10-19)26(29)22-13-7-8-14-23(22)27(28)30/h2-4,7-10,13-17,21H,5-6,11-12,18H2,1H3
InChIKeyQGANODRXZGAKQW-UHFFFAOYSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(3,4-Dimethoxy-phenyl)-indan-1,3-dione
CID 310608
2-((3,4-Dimethoxyphenyl)methylidene)-1H-indene-1,3(2H)-dione
CID 626284
5,6-Dimethoxy-3-phenylindan-1-one
CID 2810159
Benzoylbenzo-15-crown-5
CID 3052784
Ethyl [2-(3,4-dimethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-inden-2-yl]acetate
CID 632713
1-(6,7,9,10,17,18,20,21-Octahydrodibenzo(b,k)(1,4,7,10,13,16)hexaoxacyclooctadecin-2-yl)ethanone
CID 4551611
3-(3,4-Dimethoxyphenyl)-1-(4-ethoxyphenyl)-2-propen-1-one
CID 5728322
(E)-3-(3,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 10381596
2-(3-Cyclopentyloxy-4-methoxyphenyl)-2-[(4-hydroxyphenyl)methyl]indene-1,3-dione
CID 10789320
5-Isopropoxy-6-methoxy-2-methyl-indan-1-one
CID 14997890
(6,7,9,10,12,13-Hexahydro-5,8,11,14-tetraoxa-benzocyclododecen-2-yl)-phenyl-methanone
CID 914983
2-(3,4-Dimethoxybenzylidene)-1-indanone
CID 5351391

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione?
The IUPAC name of 2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione (CID 10502542) is 2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione.
What is the SMILES notation for 2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione?
The canonical SMILES for 2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione is COc1ccc(C2(Cc3ccccc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1.
What is the InChIKey of 2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione?
The InChIKey is QGANODRXZGAKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c1-31-24-16-15-20(17-25(24)32-21-11-5-6-12-21)28(18-19-9-3-2-4-10-19)26(29)22-13-7-8-14-23(22)27(28)30/h2-4,7-10,13-17,21H,5-6,11-12,18H2,1H3.
What are the key properties of 2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione?
2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione has a molecular weight of 426.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(3-cyclopentyloxy-4-methoxyphenyl)indene-1,3-dione is sourced from PubChem (CID 10502542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).