4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C21H17F2NO4 — CID 58388948

IUPAC4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(F)c(F)c4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C21H17F2NO4/c22-16-6-4-12(8-17(16)23)11-28-20-3-1-2-14-15(20)10-24(21(14)27)18-7-5-13(25)9-19(18)26/h1-4,6,8,18H,5,7,9-11H2
InChIKeySBYYTWGQWXTPMP-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.19
Rot. Bonds4

About 4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58388948) has the molecular formula C21H17F2NO4 and a molecular weight of 385.37 g/mol. Its IUPAC name is 4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID58388948
Molecular FormulaC21H17F2NO4
Molecular Weight385.37 g/mol
Exact Mass385.11
IUPAC Name4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(F)c(F)c4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C21H17F2NO4/c22-16-6-4-12(8-17(16)23)11-28-20-3-1-2-14-15(20)10-24(21(14)27)18-7-5-13(25)9-19(18)26/h1-4,6,8,18H,5,7,9-11H2
InChIKeySBYYTWGQWXTPMP-UHFFFAOYSA-N
XLogP3.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353320
3-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353412
3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353508
3-(3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25015657
3-[4-({4-[(4-methylpiperazin-1-yl)methyl]phenyl}methoxy)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334120
3-(3-(1,3-Dioxoisoindolin-2-yl)propoxy)benzaldehyde
CID 12810640
5-[(4-Fluorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152026
N-butan-2-yl-2-[(2-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 9550416
7-[2-(Dimethylamino)ethoxy]-6-[3-(dimethylamino)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 54583378
7-[3-(Dimethylamino)propoxy]-6-[3-(dimethylamino)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 54583379
6-[2-(Dimethylamino)ethyl]-7-[3-(dimethylamino)propoxy]indeno[1,2-c]isoquinoline-5,11-dione
CID 54583446
2-(2,6-Dioxopiperidin-3-yl)-4-phenoxyisoindole-1,3-dione
CID 25015581

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58388948) is 4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(F)c(F)c4)cccc3C2=O)C(=O)C1.
What is the InChIKey of 4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is SBYYTWGQWXTPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO4/c22-16-6-4-12(8-17(16)23)11-28-20-3-1-2-14-15(20)10-24(21(14)27)18-7-5-13(25)9-19(18)26/h1-4,6,8,18H,5,7,9-11H2.
What are the key properties of 4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 385.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58388948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).