1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione

C31H31NO3 — CID 108730448

IUPAC1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCC3(C=Cc4cc(-c5ccccc5)ccc4O3)CC2)cc1C
InChIInChI=1S/C31H31NO3/c1-22-8-9-26(20-23(22)2)28(33)11-13-30(34)32-18-16-31(17-19-32)15-14-27-21-25(10-12-29(27)35-31)24-6-4-3-5-7-24/h3-10,12,14-15,20-21H,11,13,16-19H2,1-2H3
InChIKeyIZJGXFDQXFAEPU-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.40
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione

1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione (PubChem CID 108730448) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione
PubChem CID108730448
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCC3(C=Cc4cc(-c5ccccc5)ccc4O3)CC2)cc1C
InChIInChI=1S/C31H31NO3/c1-22-8-9-26(20-23(22)2)28(33)11-13-30(34)32-18-16-31(17-19-32)15-14-27-21-25(10-12-29(27)35-31)24-6-4-3-5-7-24/h3-10,12,14-15,20-21H,11,13,16-19H2,1-2H3
InChIKeyIZJGXFDQXFAEPU-UHFFFAOYSA-N
XLogP6.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione
CID 108754045
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
N-[4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)-2-pyridinyl]acetamide
CID 108730468
3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
CID 108730474
1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 108739931
(E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one
CID 108754055
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 108735305
2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid
CID 167949320

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione (CID 108730448) is 1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCC3(C=Cc4cc(-c5ccccc5)ccc4O3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione?
The InChIKey is IZJGXFDQXFAEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3/c1-22-8-9-26(20-23(22)2)28(33)11-13-30(34)32-18-16-31(17-19-32)15-14-27-21-25(10-12-29(27)35-31)24-6-4-3-5-7-24/h3-10,12,14-15,20-21H,11,13,16-19H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione?
1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione has a molecular weight of 465.59 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione is sourced from PubChem (CID 108730448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).