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

C52H48Cl2F4N2O10 — CID 86640085

IUPACethyl 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
SMILESCCOC(=O)Cc1ccc(N2Cc3c(c(OCC(F)F)c4ccccc4c3OCC)C2=O)c(Cl)c1.CCOC(=O)Cc1ccc(N2Cc3c(c(OCC)c4ccccc4c3OCC(F)F)C2=O)c(Cl)c1
InChIInChI=1S/2C26H24ClF2NO5/c1-3-33-22(31)12-15-9-10-20(19(27)11-15)30-13-18-23(26(30)32)25(34-4-2)17-8-6-5-7-16(17)24(18)35-14-21(28)29;1-3-33-22(31)12-15-9-10-20(19(27)11-15)30-13-18-23(26(30)32)25(35-14-21(28)29)17-8-6-5-7-16(17)24(18)34-4-2/h2*5-11,21H,3-4,12-14H2,1-2H3
InChIKeyKZRVVZXVLMXWTP-UHFFFAOYSA-N
MW1007.86 g/mol
LogP11.60
Rot. Bonds18

About 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

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 (PubChem CID 86640085) has the molecular formula C52H48Cl2F4N2O10 and a molecular weight of 1007.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID86640085
Molecular FormulaC52H48Cl2F4N2O10
Molecular Weight1007.86 g/mol
Exact Mass1006.26
IUPAC Nameethyl 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
SMILESCCOC(=O)Cc1ccc(N2Cc3c(c(OCC(F)F)c4ccccc4c3OCC)C2=O)c(Cl)c1.CCOC(=O)Cc1ccc(N2Cc3c(c(OCC)c4ccccc4c3OCC(F)F)C2=O)c(Cl)c1
InChIInChI=1S/2C26H24ClF2NO5/c1-3-33-22(31)12-15-9-10-20(19(27)11-15)30-13-18-23(26(30)32)25(34-4-2)17-8-6-5-7-16(17)24(18)35-14-21(28)29;1-3-33-22(31)12-15-9-10-20(19(27)11-15)30-13-18-23(26(30)32)25(35-14-21(28)29)17-8-6-5-7-16(17)24(18)34-4-2/h2*5-11,21H,3-4,12-14H2,1-2H3
InChIKeyKZRVVZXVLMXWTP-UHFFFAOYSA-N
XLogP11.60
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.86
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1ccc(N2Cc3c(c(OCC(F)F)c4ccccc4c3OCC)C2=O)c(Cl)c1.CCOC(=O)Cc1ccc(N2Cc3c(c(OCC)c4ccccc4c3OCC(F)F)C2=O)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is KZRVVZXVLMXWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H24ClF2NO5/c1-3-33-22(31)12-15-9-10-20(19(27)11-15)30-13-18-23(26(30)32)25(34-4-2)17-8-6-5-7-16(17)24(18)35-14-21(28)29;1-3-33-22(31)12-15-9-10-20(19(27)11-15)30-13-18-23(26(30)32)25(35-14-21(28)29)17-8-6-5-7-16(17)24(18)34-4-2/h2*5-11,21H,3-4,12-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1007.86 g/mol, XLogP of 11.60, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86640085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).