prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate

C20H14ClNO3 — CID 118724673

IUPACprop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate
SMILESC#CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(C)cccc12
InChIInChI=1S/C20H14ClNO3/c1-3-11-25-20(24)16-12-18(22-13(2)5-4-6-17(16)22)19(23)14-7-9-15(21)10-8-14/h1,4-10,12H,11H2,2H3
InChIKeySMVXRLUVFPAKFW-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.92
Rot. Bonds4

About prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate

prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate (PubChem CID 118724673) has the molecular formula C20H14ClNO3 and a molecular weight of 351.79 g/mol. Its IUPAC name is prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate
PubChem CID118724673
Molecular FormulaC20H14ClNO3
Molecular Weight351.79 g/mol
Exact Mass351.07
IUPAC Nameprop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate
SMILESC#CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(C)cccc12
InChIInChI=1S/C20H14ClNO3/c1-3-11-25-20(24)16-12-18(22-13(2)5-4-6-17(16)22)19(23)14-7-9-15(21)10-8-14/h1,4-10,12H,11H2,2H3
InChIKeySMVXRLUVFPAKFW-UHFFFAOYSA-N
XLogP3.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate?
The IUPAC name of prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate (CID 118724673) is prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate is C#CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(C)cccc12.
What is the InChIKey of prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate?
The InChIKey is SMVXRLUVFPAKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO3/c1-3-11-25-20(24)16-12-18(22-13(2)5-4-6-17(16)22)19(23)14-7-9-15(21)10-8-14/h1,4-10,12H,11H2,2H3.
What are the key properties of prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate?
prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate has a molecular weight of 351.79 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-(4-chlorobenzoyl)-5-methylindolizine-1-carboxylate is sourced from PubChem (CID 118724673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).