ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate

C24H21F2NO5 — CID 58231501

IUPACethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2Cc3c(c(OC(F)F)c4ccccc4c3OC)C2=O)cc1
InChIInChI=1S/C24H21F2NO5/c1-3-31-19(28)12-14-8-10-15(11-9-14)27-13-18-20(23(27)29)22(32-24(25)26)17-7-5-4-6-16(17)21(18)30-2/h4-11,24H,3,12-13H2,1-2H3
InChIKeyXWBGEJGKCDZUOC-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.72
Rot. Bonds7

About ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate

ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate (PubChem CID 58231501) has the molecular formula C24H21F2NO5 and a molecular weight of 441.43 g/mol. Its IUPAC name is ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate
PubChem CID58231501
Molecular FormulaC24H21F2NO5
Molecular Weight441.43 g/mol
Exact Mass441.14
IUPAC Nameethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2Cc3c(c(OC(F)F)c4ccccc4c3OC)C2=O)cc1
InChIInChI=1S/C24H21F2NO5/c1-3-31-19(28)12-14-8-10-15(11-9-14)27-13-18-20(23(27)29)22(32-24(25)26)17-7-5-4-6-16(17)21(18)30-2/h4-11,24H,3,12-13H2,1-2H3
InChIKeyXWBGEJGKCDZUOC-UHFFFAOYSA-N
XLogP4.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 91538362
2-[4-[4-(difluoromethoxy)-9-methoxy-1,3-dioxobenzo[f]isoindol-2-yl]phenyl]acetic acid
CID 24738394
[2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 91495428
ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
CID 59243483
ethyl 2-[3-chloro-4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate;ethyl 2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate
CID 86640085
[4-(9-methoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
CID 69117001
ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate
CID 58231475
ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
CID 59549942
2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 21079339
ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
CID 67889654
2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
CID 24738878
2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
CID 58012490

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate (CID 58231501) is ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2Cc3c(c(OC(F)F)c4ccccc4c3OC)C2=O)cc1.
What is the InChIKey of ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate?
The InChIKey is XWBGEJGKCDZUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO5/c1-3-31-19(28)12-14-8-10-15(11-9-14)27-13-18-20(23(27)29)22(32-24(25)26)17-7-5-4-6-16(17)21(18)30-2/h4-11,24H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate?
ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate has a molecular weight of 441.43 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(difluoromethoxy)-9-methoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate is sourced from PubChem (CID 58231501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).