2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one

C28H27NO3 — CID 134955776

IUPAC2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
SMILESCCCCC1=C(c2ccccc2)c2c(OC)cc(OC)cc2C12NC(=O)c1ccccc12
InChIInChI=1S/C28H27NO3/c1-4-5-14-22-25(18-11-7-6-8-12-18)26-23(16-19(31-2)17-24(26)32-3)28(22)21-15-10-9-13-20(21)27(30)29-28/h6-13,15-17H,4-5,14H2,1-3H3,(H,29,30)
InChIKeyXCAPEWOINKSVBF-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.70
Rot. Bonds6

About 2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one

2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one (PubChem CID 134955776) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one.

Molecular Properties

Compound Name2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
PubChem CID134955776
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
SMILESCCCCC1=C(c2ccccc2)c2c(OC)cc(OC)cc2C12NC(=O)c1ccccc12
InChIInChI=1S/C28H27NO3/c1-4-5-14-22-25(18-11-7-6-8-12-18)26-23(16-19(31-2)17-24(26)32-3)28(22)21-15-10-9-13-20(21)27(30)29-28/h6-13,15-17H,4-5,14H2,1-3H3,(H,29,30)
InChIKeyXCAPEWOINKSVBF-UHFFFAOYSA-N
XLogP5.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzhydryl-3,5-dimethoxybenzamide
CID 873122
N-benzhydryl-3,5-dimethoxy-4-methylbenzamide
CID 4852309
2-(2,4-dimethoxybenzyl)-3-oxo-N-(2-phenylethyl)isoindoline-1-carboxamide
CID 15989067
2-cyclohexyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-oxoisoindoline-4-carboxamide
CID 20855285
N-[(2,4-dimethoxyphenyl)methyl]-2-phenylbenzamide
CID 46590265
5-Methoxy-3,3-dimethylisoindolin-1-one
CID 10583876
3-(3,5-Dimethoxy-phenyl)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
CID 10570106
N-Benzyl-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 16022258
3-(2,6-dimethoxyphenyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 76335879
(3R)-4,5,6-trimethoxy-3-(4-methoxyphenyl)-2,3-dihydroisoindol-1-one
CID 172443137
(3R)-4,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydroisoindol-1-one
CID 172465413
4-(3,5-dimethoxybenzoyl)-N-(1-phenylcyclopropyl)benzamide
CID 1242491

Frequently Asked Questions

What is the IUPAC name of 2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one?
The IUPAC name of 2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one (CID 134955776) is 2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one.
What is the SMILES notation for 2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one?
The canonical SMILES for 2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one is CCCCC1=C(c2ccccc2)c2c(OC)cc(OC)cc2C12NC(=O)c1ccccc12.
What is the InChIKey of 2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one?
The InChIKey is XCAPEWOINKSVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-4-5-14-22-25(18-11-7-6-8-12-18)26-23(16-19(31-2)17-24(26)32-3)28(22)21-15-10-9-13-20(21)27(30)29-28/h6-13,15-17H,4-5,14H2,1-3H3,(H,29,30).
What are the key properties of 2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one?
2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one has a molecular weight of 425.53 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one is sourced from PubChem (CID 134955776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).