2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione

C33H28O6 — CID 98126561

IUPAC2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione
SMILESCOc1ccc(C(=O)[C@H](c2ccc(OC)cc2)[C@H](c2ccc(OC)cc2)C2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C33H28O6/c1-37-23-14-8-20(9-15-23)28(30-32(35)26-6-4-5-7-27(26)33(30)36)29(21-10-16-24(38-2)17-11-21)31(34)22-12-18-25(39-3)19-13-22/h4-19,28-30H,1-3H3/t28-,29+/m0/s1
InChIKeyZTHOOAYERUKBKN-URLMMPGGSA-N
MW520.58 g/mol
LogP6.16
Rot. Bonds9

About 2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione

2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione (PubChem CID 98126561) has the molecular formula C33H28O6 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione
PubChem CID98126561
Molecular FormulaC33H28O6
Molecular Weight520.58 g/mol
Exact Mass520.19
IUPAC Name2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione
SMILESCOc1ccc(C(=O)[C@H](c2ccc(OC)cc2)[C@H](c2ccc(OC)cc2)C2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C33H28O6/c1-37-23-14-8-20(9-15-23)28(30-32(35)26-6-4-5-7-27(26)33(30)36)29(21-10-16-24(38-2)17-11-21)31(34)22-12-18-25(39-3)19-13-22/h4-19,28-30H,1-3H3/t28-,29+/m0/s1
InChIKeyZTHOOAYERUKBKN-URLMMPGGSA-N
XLogP6.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 56.16
H-Bond Donors ≤ 50
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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Related Compounds

(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid
CID 101477479
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione
CID 67265752
2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
CID 140853508
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione?
The IUPAC name of 2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione (CID 98126561) is 2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione.
What is the SMILES notation for 2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione?
The canonical SMILES for 2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione is COc1ccc(C(=O)[C@H](c2ccc(OC)cc2)[C@H](c2ccc(OC)cc2)C2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione?
The InChIKey is ZTHOOAYERUKBKN-URLMMPGGSA-N. The full InChI is InChI=1S/C33H28O6/c1-37-23-14-8-20(9-15-23)28(30-32(35)26-6-4-5-7-27(26)33(30)36)29(21-10-16-24(38-2)17-11-21)31(34)22-12-18-25(39-3)19-13-22/h4-19,28-30H,1-3H3/t28-,29+/m0/s1.
What are the key properties of 2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione?
2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione has a molecular weight of 520.58 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1,2,3-tris(4-methoxyphenyl)-3-oxopropyl]indene-1,3-dione is sourced from PubChem (CID 98126561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).