2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one

C29H21NO — CID 141452538

IUPAC2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
SMILESCc1ccc(C2=C(c3ccccc3)c3ccccc3C23NC(=O)c2ccccc23)cc1
InChIInChI=1S/C29H21NO/c1-19-15-17-21(18-16-19)27-26(20-9-3-2-4-10-20)22-11-5-7-13-24(22)29(27)25-14-8-6-12-23(25)28(31)30-29/h2-18H,1H3,(H,30,31)
InChIKeyMYEPQVYYBOCBQN-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.95
Rot. Bonds2

About 2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one

2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one (PubChem CID 141452538) has the molecular formula C29H21NO and a molecular weight of 399.49 g/mol. Its IUPAC name is 2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one.

Molecular Properties

Compound Name2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
PubChem CID141452538
Molecular FormulaC29H21NO
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Name2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
SMILESCc1ccc(C2=C(c3ccccc3)c3ccccc3C23NC(=O)c2ccccc23)cc1
InChIInChI=1S/C29H21NO/c1-19-15-17-21(18-16-19)27-26(20-9-3-2-4-10-20)22-11-5-7-13-24(22)29(27)25-14-8-6-12-23(25)28(31)30-29/h2-18H,1H3,(H,30,31)
InChIKeyMYEPQVYYBOCBQN-UHFFFAOYSA-N
XLogP5.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
CID 139095295
(1R)-5'-methyl-2,3-diphenyl-1,2'-spirobi[indene]-1',3'-dione
CID 164682129
2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one
CID 141452528
3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one
CID 70289948
(3R)-3-(4-methoxyphenyl)-3-phenyl-2H-isoindol-1-one
CID 102494819
3-(4-chlorophenyl)-1,1-dimethyl-2-phenylindene
CID 135024717
2',3'-diphenylspiro[dioxirane-3,1'-indene]
CID 57211511
1-(iodomethyl)-1-methyl-2,3-diphenylindene
CID 102347889
2,3-bis(4-fluorophenyl)-1,2'-spirobi[indene]-1',3'-dione
CID 164682123
2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
CID 141466102
3-methyl-4-phenylpyrrole-2,5-dione
CID 54119912
(1S)-2'-cyclohexyl-5'-methyl-2,3-diphenylspiro[indene-1,4'-pyrazole]-3'-one
CID 134958403

Frequently Asked Questions

What is the IUPAC name of 2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one?
The IUPAC name of 2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one (CID 141452538) is 2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one.
What is the SMILES notation for 2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one?
The canonical SMILES for 2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one is Cc1ccc(C2=C(c3ccccc3)c3ccccc3C23NC(=O)c2ccccc23)cc1.
What is the InChIKey of 2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one?
The InChIKey is MYEPQVYYBOCBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO/c1-19-15-17-21(18-16-19)27-26(20-9-3-2-4-10-20)22-11-5-7-13-24(22)29(27)25-14-8-6-12-23(25)28(31)30-29/h2-18H,1H3,(H,30,31).
What are the key properties of 2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one?
2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one has a molecular weight of 399.49 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one is sourced from PubChem (CID 141452538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).