2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione

C31H28N2O4 — CID 108754045

IUPAC2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC2(C=Cc3cc(-c4ccccc4)ccc3O2)CC1
InChIInChI=1S/C31H28N2O4/c34-28(11-6-18-33-29(35)25-9-4-5-10-26(25)30(33)36)32-19-16-31(17-20-32)15-14-24-21-23(12-13-27(24)37-31)22-7-2-1-3-8-22/h1-5,7-10,12-15,21H,6,11,16-20H2
InChIKeyUVWNUXCHIXJGAO-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.20
Rot. Bonds5

About 2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione

2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione (PubChem CID 108754045) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione
PubChem CID108754045
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC2(C=Cc3cc(-c4ccccc4)ccc3O2)CC1
InChIInChI=1S/C31H28N2O4/c34-28(11-6-18-33-29(35)25-9-4-5-10-26(25)30(33)36)32-19-16-31(17-20-32)15-14-24-21-23(12-13-27(24)37-31)22-7-2-1-3-8-22/h1-5,7-10,12-15,21H,6,11,16-20H2
InChIKeyUVWNUXCHIXJGAO-UHFFFAOYSA-N
XLogP5.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-oxo-3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propyl]isoindole-1,3-dione
CID 108754046
N,N-diethyl-6-phenylspiro[chromene-2,4'-piperidine]-1'-carboxamide
CID 108730414
1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione
CID 108730448
3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one
CID 108754007
(2-bromophenyl)-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)methanone
CID 108754025
2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108758208
(E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one
CID 108754055
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
N-[4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)-2-pyridinyl]acetamide
CID 108730468
2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid
CID 167949320
2-[4-(2-methylmorpholin-4-yl)-4-oxobutyl]isoindole-1,3-dione
CID 46674460

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione (CID 108754045) is 2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC2(C=Cc3cc(-c4ccccc4)ccc3O2)CC1.
What is the InChIKey of 2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione?
The InChIKey is UVWNUXCHIXJGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c34-28(11-6-18-33-29(35)25-9-4-5-10-26(25)30(33)36)32-19-16-31(17-20-32)15-14-24-21-23(12-13-27(24)37-31)22-7-2-1-3-8-22/h1-5,7-10,12-15,21H,6,11,16-20H2.
What are the key properties of 2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione?
2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione has a molecular weight of 492.58 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 108754045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).