methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate

C27H24ClF2NO5 — CID 67076651

IUPACmethyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(OC)c(OCC(F)(F)c3cccc(Cl)c3)c2)Cc2ccccc2C1
InChIInChI=1S/C27H24ClF2NO5/c1-34-22-11-10-17(12-23(22)36-16-27(29,30)20-8-5-9-21(28)13-20)24(32)31-26(25(33)35-2)14-18-6-3-4-7-19(18)15-26/h3-13H,14-16H2,1-2H3,(H,31,32)
InChIKeyDSVINJAAPFTSPX-UHFFFAOYSA-N
MW515.94 g/mol
LogP4.96
Rot. Bonds8

About methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate

methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 67076651) has the molecular formula C27H24ClF2NO5 and a molecular weight of 515.94 g/mol. Its IUPAC name is methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate
PubChem CID67076651
Molecular FormulaC27H24ClF2NO5
Molecular Weight515.94 g/mol
Exact Mass515.13
IUPAC Namemethyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(OC)c(OCC(F)(F)c3cccc(Cl)c3)c2)Cc2ccccc2C1
InChIInChI=1S/C27H24ClF2NO5/c1-34-22-11-10-17(12-23(22)36-16-27(29,30)20-8-5-9-21(28)13-20)24(32)31-26(25(33)35-2)14-18-6-3-4-7-19(18)15-26/h3-13H,14-16H2,1-2H3,(H,31,32)
InChIKeyDSVINJAAPFTSPX-UHFFFAOYSA-N
XLogP4.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.94
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate (CID 67076651) is methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate is COC(=O)C1(NC(=O)c2ccc(OC)c(OCC(F)(F)c3cccc(Cl)c3)c2)Cc2ccccc2C1.
What is the InChIKey of methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is DSVINJAAPFTSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2NO5/c1-34-22-11-10-17(12-23(22)36-16-27(29,30)20-8-5-9-21(28)13-20)24(32)31-26(25(33)35-2)14-18-6-3-4-7-19(18)15-26/h3-13H,14-16H2,1-2H3,(H,31,32).
What are the key properties of methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate?
methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 515.94 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 67076651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).