(2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one

C32H24O4 — CID 102399421

IUPAC(2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one
SMILESCc1ccc(C2(O)/C(=C3\C(=O)c4ccccc4C3(O)c3ccc(C)cc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C32H24O4/c1-19-11-15-21(16-12-19)31(35)25-9-5-3-7-23(25)29(33)27(31)28-30(34)24-8-4-6-10-26(24)32(28,36)22-17-13-20(2)14-18-22/h3-18,35-36H,1-2H3/b28-27+
InChIKeyAYZGMJBCBAWXCD-BYYHNAKLSA-N
MW472.54 g/mol
LogP5.16
Rot. Bonds2

About (2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one

(2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one (PubChem CID 102399421) has the molecular formula C32H24O4 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one.

Molecular Properties

Compound Name(2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one
PubChem CID102399421
Molecular FormulaC32H24O4
Molecular Weight472.54 g/mol
Exact Mass472.17
IUPAC Name(2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one
SMILESCc1ccc(C2(O)/C(=C3\C(=O)c4ccccc4C3(O)c3ccc(C)cc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C32H24O4/c1-19-11-15-21(16-12-19)31(35)25-9-5-3-7-23(25)29(33)27(31)28-30(34)24-8-4-6-10-26(24)32(28,36)22-17-13-20(2)14-18-22/h3-18,35-36H,1-2H3/b28-27+
InChIKeyAYZGMJBCBAWXCD-BYYHNAKLSA-N
XLogP5.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 91233628
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CID 139175762
(2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one
CID 102083462
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CID 168852274
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CID 122205730
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CID 12724464
acetyl bromide;9-bromo-9-(4-chlorophenyl)-2-methylfluorene;9-(4-chlorophenyl)-2-methylfluoren-9-ol
CID 158367808
9,9-bis(4-methylphenyl)fluorene;methane;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 162192450
2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione
CID 71477442
9,9-bis(4-methylphenyl)fluorene;propane
CID 144938703
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CID 146504428

Frequently Asked Questions

What is the IUPAC name of (2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one?
The IUPAC name of (2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one (CID 102399421) is (2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one.
What is the SMILES notation for (2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one?
The canonical SMILES for (2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one is Cc1ccc(C2(O)/C(=C3\C(=O)c4ccccc4C3(O)c3ccc(C)cc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of (2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one?
The InChIKey is AYZGMJBCBAWXCD-BYYHNAKLSA-N. The full InChI is InChI=1S/C32H24O4/c1-19-11-15-21(16-12-19)31(35)25-9-5-3-7-23(25)29(33)27(31)28-30(34)24-8-4-6-10-26(24)32(28,36)22-17-13-20(2)14-18-22/h3-18,35-36H,1-2H3/b28-27+.
What are the key properties of (2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one?
(2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one has a molecular weight of 472.54 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one is sourced from PubChem (CID 102399421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).