4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C26H27NO6 — CID 157163925

IUPAC4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESCOc1ccc(CC(=O)CCc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)cc1OC
InChIInChI=1S/C26H27NO6/c1-32-24-10-5-17(13-25(24)33-2)12-19(28)6-3-16-4-8-21-18(11-16)15-27(26(21)31)22-9-7-20(29)14-23(22)30/h4-5,8,10-11,13,22H,3,6-7,9,12,14-15H2,1-2H3
InChIKeyAMRPQWKIDMOBCG-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.09
Rot. Bonds8

About 4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 157163925) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID157163925
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESCOc1ccc(CC(=O)CCc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)cc1OC
InChIInChI=1S/C26H27NO6/c1-32-24-10-5-17(13-25(24)33-2)12-19(28)6-3-16-4-8-21-18(11-16)15-27(26(21)31)22-9-7-20(29)14-23(22)30/h4-5,8,10-11,13,22H,3,6-7,9,12,14-15H2,1-2H3
InChIKeyAMRPQWKIDMOBCG-UHFFFAOYSA-N
XLogP3.09
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
CID 157340560
5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 147267948
3-[6-[4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159828659
4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]cyclohexane-1-carboxamide
CID 158644809
3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158519993
3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157417457
N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide
CID 157339090
N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide
CID 158383440
[3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate
CID 164846631
1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea
CID 157208119
3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164985781
1-(3,4-dimethoxyphenyl)-3-(2-methylidene-1,3-dihydroindol-5-yl)propan-2-one
CID 165044970

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 157163925) is 4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is COc1ccc(CC(=O)CCc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)cc1OC.
What is the InChIKey of 4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is AMRPQWKIDMOBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-32-24-10-5-17(13-25(24)33-2)12-19(28)6-3-16-4-8-21-18(11-16)15-27(26(21)31)22-9-7-20(29)14-23(22)30/h4-5,8,10-11,13,22H,3,6-7,9,12,14-15H2,1-2H3.
What are the key properties of 4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 449.50 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 157163925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).