methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

C22H23Cl2NO2 — CID 68632217

IUPACmethyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2CCCN2CCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H23Cl2NO2/c1-27-22(26)11-6-16-4-7-18(8-5-16)21-3-2-13-25(21)14-12-17-9-10-19(23)15-20(17)24/h4-11,15,21H,2-3,12-14H2,1H3/b11-6+
InChIKeyORFYEGJJMPGHIM-IZZDOVSWSA-N
MW404.34 g/mol
LogP5.56
Rot. Bonds6

About methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (PubChem CID 68632217) has the molecular formula C22H23Cl2NO2 and a molecular weight of 404.34 g/mol. Its IUPAC name is methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
PubChem CID68632217
Molecular FormulaC22H23Cl2NO2
Molecular Weight404.34 g/mol
Exact Mass403.11
IUPAC Namemethyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2CCCN2CCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H23Cl2NO2/c1-27-22(26)11-6-16-4-7-18(8-5-16)21-3-2-13-25(21)14-12-17-9-10-19(23)15-20(17)24/h4-11,15,21H,2-3,12-14H2,1H3/b11-6+
InChIKeyORFYEGJJMPGHIM-IZZDOVSWSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (CID 68632217) is methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C2CCCN2CCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The InChIKey is ORFYEGJJMPGHIM-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H23Cl2NO2/c1-27-22(26)11-6-16-4-7-18(8-5-16)21-3-2-13-25(21)14-12-17-9-10-19(23)15-20(17)24/h4-11,15,21H,2-3,12-14H2,1H3/b11-6+.
What are the key properties of methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 404.34 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 68632217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).