2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol

C35H28O5 — CID 139144575

IUPAC2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol
SMILESCCO.O=C1c2ccccc2C(=O)C1(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1
InChIInChI=1S/C33H22O4.C2H6O/c34-29-17-15-23(19-27(29)21-9-3-1-4-10-21)33(31(36)25-13-7-8-14-26(25)32(33)37)24-16-18-30(35)28(20-24)22-11-5-2-6-12-22;1-2-3/h1-20,34-35H;3H,2H2,1H3
InChIKeySKZIKWLCEAXXSP-UHFFFAOYSA-N
MW528.60 g/mol
LogP6.80
Rot. Bonds4

About 2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol

2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol (PubChem CID 139144575) has the molecular formula C35H28O5 and a molecular weight of 528.60 g/mol. Its IUPAC name is 2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol.

Molecular Properties

Compound Name2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol
PubChem CID139144575
Molecular FormulaC35H28O5
Molecular Weight528.60 g/mol
Exact Mass528.19
IUPAC Name2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol
SMILESCCO.O=C1c2ccccc2C(=O)C1(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1
InChIInChI=1S/C33H22O4.C2H6O/c34-29-17-15-23(19-27(29)21-9-3-1-4-10-21)33(31(36)25-13-7-8-14-26(25)32(33)37)24-16-18-30(35)28(20-24)22-11-5-2-6-12-22;1-2-3/h1-20,34-35H;3H,2H2,1H3
InChIKeySKZIKWLCEAXXSP-UHFFFAOYSA-N
XLogP6.80
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 56.80
H-Bond Donors ≤ 53
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 2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol?
The IUPAC name of 2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol (CID 139144575) is 2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol.
What is the SMILES notation for 2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol?
The canonical SMILES for 2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol is CCO.O=C1c2ccccc2C(=O)C1(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1.
What is the InChIKey of 2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol?
The InChIKey is SKZIKWLCEAXXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22O4.C2H6O/c34-29-17-15-23(19-27(29)21-9-3-1-4-10-21)33(31(36)25-13-7-8-14-26(25)32(33)37)24-16-18-30(35)28(20-24)22-11-5-2-6-12-22;1-2-3/h1-20,34-35H;3H,2H2,1H3.
What are the key properties of 2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol?
2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol has a molecular weight of 528.60 g/mol, XLogP of 6.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol is sourced from PubChem (CID 139144575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).