ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate

C26H31ClINO3 — CID 163719937

IUPACethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCC=C(CCOc1ccc(CC2(C(=O)OCC)CCCN2)cc1)/I=C/c1ccc(Cl)cc1
InChIInChI=1S/C26H31ClINO3/c1-3-23(28-19-21-6-10-22(27)11-7-21)14-17-32-24-12-8-20(9-13-24)18-26(15-5-16-29-26)25(30)31-4-2/h3,6-13,19,29H,4-5,14-18H2,1-2H3
InChIKeyDIHQLMFYSIWMSJ-UHFFFAOYSA-N
MW567.90 g/mol
LogP6.06
Rot. Bonds10

About ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate

ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 163719937) has the molecular formula C26H31ClINO3 and a molecular weight of 567.90 g/mol. Its IUPAC name is ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID163719937
Molecular FormulaC26H31ClINO3
Molecular Weight567.90 g/mol
Exact Mass567.10
IUPAC Nameethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCC=C(CCOc1ccc(CC2(C(=O)OCC)CCCN2)cc1)/I=C/c1ccc(Cl)cc1
InChIInChI=1S/C26H31ClINO3/c1-3-23(28-19-21-6-10-22(27)11-7-21)14-17-32-24-12-8-20(9-13-24)18-26(15-5-16-29-26)25(30)31-4-2/h3,6-13,19,29H,4-5,14-18H2,1-2H3
InChIKeyDIHQLMFYSIWMSJ-UHFFFAOYSA-N
XLogP6.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate (CID 163719937) is ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate is CC=C(CCOc1ccc(CC2(C(=O)OCC)CCCN2)cc1)/I=C/c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is DIHQLMFYSIWMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClINO3/c1-3-23(28-19-21-6-10-22(27)11-7-21)14-17-32-24-12-8-20(9-13-24)18-26(15-5-16-29-26)25(30)31-4-2/h3,6-13,19,29H,4-5,14-18H2,1-2H3.
What are the key properties of ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 567.90 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[3-[(4-chlorophenyl)methylidene-λ3-iodanyl]pent-3-enoxy]phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 163719937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).