ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate

C35H36Cl2F2N2O4 — CID 67095469

IUPACethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate
SMILESCCOC(=O)c1ccc(CC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1OCC
InChIInChI=1S/C35H36Cl2F2N2O4/c1-6-44-29-15-21(11-13-24(29)33(43)45-7-2)16-30(42)41-19-22(18-34(3,4)5)35(20-40,26-14-12-23(36)17-28(26)38)32(41)25-9-8-10-27(37)31(25)39/h8-15,17,22,32H,6-7,16,18-19H2,1-5H3/t22-,32-,35-/m1/s1
InChIKeyBJOAXSIHIPCHFB-GYMPSZABSA-N
MW657.59 g/mol
LogP8.49
Rot. Bonds9

About ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate

ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate (PubChem CID 67095469) has the molecular formula C35H36Cl2F2N2O4 and a molecular weight of 657.59 g/mol. Its IUPAC name is ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate
PubChem CID67095469
Molecular FormulaC35H36Cl2F2N2O4
Molecular Weight657.59 g/mol
Exact Mass656.20
IUPAC Nameethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate
SMILESCCOC(=O)c1ccc(CC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1OCC
InChIInChI=1S/C35H36Cl2F2N2O4/c1-6-44-29-15-21(11-13-24(29)33(43)45-7-2)16-30(42)41-19-22(18-34(3,4)5)35(20-40,26-14-12-23(36)17-28(26)38)32(41)25-9-8-10-27(37)31(25)39/h8-15,17,22,32H,6-7,16,18-19H2,1-5H3/t22-,32-,35-/m1/s1
InChIKeyBJOAXSIHIPCHFB-GYMPSZABSA-N
XLogP8.49
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.59
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate?
The IUPAC name of ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate (CID 67095469) is ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate.
What is the SMILES notation for ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate?
The canonical SMILES for ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate is CCOC(=O)c1ccc(CC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1OCC.
What is the InChIKey of ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate?
The InChIKey is BJOAXSIHIPCHFB-GYMPSZABSA-N. The full InChI is InChI=1S/C35H36Cl2F2N2O4/c1-6-44-29-15-21(11-13-24(29)33(43)45-7-2)16-30(42)41-19-22(18-34(3,4)5)35(20-40,26-14-12-23(36)17-28(26)38)32(41)25-9-8-10-27(37)31(25)39/h8-15,17,22,32H,6-7,16,18-19H2,1-5H3/t22-,32-,35-/m1/s1.
What are the key properties of ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate?
ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate has a molecular weight of 657.59 g/mol, XLogP of 8.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoate is sourced from PubChem (CID 67095469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).