ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate

C34H31NO4 — CID 18771266

IUPACethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(CC)c(C(=O)c2ccccc2-c2ccccc2)n2cccc(OCc3ccccc3)c12
InChIInChI=1S/C34H31NO4/c1-3-26-29(22-31(36)38-4-2)32-30(39-23-24-14-7-5-8-15-24)20-13-21-35(32)33(26)34(37)28-19-12-11-18-27(28)25-16-9-6-10-17-25/h5-21H,3-4,22-23H2,1-2H3
InChIKeyVUEXQZAYMMYJGY-UHFFFAOYSA-N
MW517.63 g/mol
LogP7.08
Rot. Bonds10

About ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate

ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate (PubChem CID 18771266) has the molecular formula C34H31NO4 and a molecular weight of 517.63 g/mol. Its IUPAC name is ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate
PubChem CID18771266
Molecular FormulaC34H31NO4
Molecular Weight517.63 g/mol
Exact Mass517.23
IUPAC Nameethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(CC)c(C(=O)c2ccccc2-c2ccccc2)n2cccc(OCc3ccccc3)c12
InChIInChI=1S/C34H31NO4/c1-3-26-29(22-31(36)38-4-2)32-30(39-23-24-14-7-5-8-15-24)20-13-21-35(32)33(26)34(37)28-19-12-11-18-27(28)25-16-9-6-10-17-25/h5-21H,3-4,22-23H2,1-2H3
InChIKeyVUEXQZAYMMYJGY-UHFFFAOYSA-N
XLogP7.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate (CID 18771266) is ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate is CCOC(=O)Cc1c(CC)c(C(=O)c2ccccc2-c2ccccc2)n2cccc(OCc3ccccc3)c12.
What is the InChIKey of ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate?
The InChIKey is VUEXQZAYMMYJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO4/c1-3-26-29(22-31(36)38-4-2)32-30(39-23-24-14-7-5-8-15-24)20-13-21-35(32)33(26)34(37)28-19-12-11-18-27(28)25-16-9-6-10-17-25/h5-21H,3-4,22-23H2,1-2H3.
What are the key properties of ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate?
ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate has a molecular weight of 517.63 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate is sourced from PubChem (CID 18771266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).