6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one

C28H28F3NO5 — CID 56967168

IUPAC6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one
SMILESCCOc1cc2c(cc1OCC)C1(CC(C)(C)O2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21
InChIInChI=1S/C28H28F3NO5/c1-5-34-22-13-19-21(14-23(22)35-6-2)37-26(3,4)16-27(19)18-9-7-8-10-20(18)32(25(27)33)15-17-11-12-24(36-17)28(29,30)31/h7-14H,5-6,15-16H2,1-4H3
InChIKeyZMZKPXREMAXYOX-UHFFFAOYSA-N
MW515.53 g/mol
LogP6.49
Rot. Bonds6

About 6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one

6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one (PubChem CID 56967168) has the molecular formula C28H28F3NO5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one.

Molecular Properties

Compound Name6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one
PubChem CID56967168
Molecular FormulaC28H28F3NO5
Molecular Weight515.53 g/mol
Exact Mass515.19
IUPAC Name6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one
SMILESCCOc1cc2c(cc1OCC)C1(CC(C)(C)O2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21
InChIInChI=1S/C28H28F3NO5/c1-5-34-22-13-19-21(14-23(22)35-6-2)37-26(3,4)16-27(19)18-9-7-8-10-20(18)32(25(27)33)15-17-11-12-24(36-17)28(29,30)31/h7-14H,5-6,15-16H2,1-4H3
InChIKeyZMZKPXREMAXYOX-UHFFFAOYSA-N
XLogP6.49
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7,7-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3,6-dihydro-2H-furo[3,2-g]chromene-5,3'-indole]-2'-one
CID 56967283
6-fluoro-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one
CID 59352139
7-ethoxy-1'-[(4-fluorophenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,3'-indole]-2'-one
CID 56967527
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 51357549
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-3-methyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 118123537
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3,6,7-tetrahydrofuro[3,2-g]chromene-5,3'-indole]-2'-one
CID 46195425
4-[(7-ethoxy-2,2-dimethyl-2'-oxospiro[3H-chromene-4,3'-indole]-1'-yl)methyl]benzonitrile
CID 56967647
7-ethoxy-2,2-dimethyl-1'-[2-(2-oxopyrrolidin-1-yl)ethyl]spiro[3H-chromene-4,3'-indole]-2'-one
CID 56967956
4'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263526
(3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 86699455
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6,7-dihydrofuro[3,2-f]indolizine-8,3'-indole]-2',4-dione
CID 25224418
6-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydro-[1,4]dioxino[2,3-f]indole-8,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-7-one
CID 59352361

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one?
The IUPAC name of 6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one (CID 56967168) is 6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one.
What is the SMILES notation for 6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one?
The canonical SMILES for 6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one is CCOc1cc2c(cc1OCC)C1(CC(C)(C)O2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21.
What is the InChIKey of 6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one?
The InChIKey is ZMZKPXREMAXYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO5/c1-5-34-22-13-19-21(14-23(22)35-6-2)37-26(3,4)16-27(19)18-9-7-8-10-20(18)32(25(27)33)15-17-11-12-24(36-17)28(29,30)31/h7-14H,5-6,15-16H2,1-4H3.
What are the key properties of 6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one?
6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one has a molecular weight of 515.53 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one is sourced from PubChem (CID 56967168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).