methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate

C31H22FNO5 — CID 11504377

IUPACmethyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate
SMILESCOC(=O)c1ccn2c(C(C)=O)c(-c3ccc(F)c(Oc4ccccc4)c3)c(C(=O)c3ccccc3)c2c1
InChIInChI=1S/C31H22FNO5/c1-19(34)29-27(21-13-14-24(32)26(18-21)38-23-11-7-4-8-12-23)28(30(35)20-9-5-3-6-10-20)25-17-22(31(36)37-2)15-16-33(25)29/h3-18H,1-2H3
InChIKeyKZZUEIZMJLMMNL-UHFFFAOYSA-N
MW507.52 g/mol
LogP6.76
Rot. Bonds7

About methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate

methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate (PubChem CID 11504377) has the molecular formula C31H22FNO5 and a molecular weight of 507.52 g/mol. Its IUPAC name is methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate
PubChem CID11504377
Molecular FormulaC31H22FNO5
Molecular Weight507.52 g/mol
Exact Mass507.15
IUPAC Namemethyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate
SMILESCOC(=O)c1ccn2c(C(C)=O)c(-c3ccc(F)c(Oc4ccccc4)c3)c(C(=O)c3ccccc3)c2c1
InChIInChI=1S/C31H22FNO5/c1-19(34)29-27(21-13-14-24(32)26(18-21)38-23-11-7-4-8-12-23)28(30(35)20-9-5-3-6-10-20)25-17-22(31(36)37-2)15-16-33(25)29/h3-18H,1-2H3
InChIKeyKZZUEIZMJLMMNL-UHFFFAOYSA-N
XLogP6.76
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate
CID 170341547
methyl 1-benzoyl-2-phenylindolizine-3-carboxylate
CID 23251514
3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid
CID 141459299
bis(4-fluoro-3-phenoxyphenyl)methanone
CID 67872405
methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate
CID 11280435
dimethyl 2-phenoxybenzene-1,4-dicarboxylate
CID 23436153
methyl 4-methyl-3-phenoxybenzoate
CID 15210812
methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate
CID 19849257
methyl 4-(4-acetyl-2-fluorophenoxy)benzoate
CID 60674012
methyl 3-fluoro-2-phenylimidazo[1,2-a]pyridine-7-carboxylate
CID 90383278
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
CID 150135778
methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate
CID 70663970

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate?
The IUPAC name of methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate (CID 11504377) is methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate is COC(=O)c1ccn2c(C(C)=O)c(-c3ccc(F)c(Oc4ccccc4)c3)c(C(=O)c3ccccc3)c2c1.
What is the InChIKey of methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate?
The InChIKey is KZZUEIZMJLMMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FNO5/c1-19(34)29-27(21-13-14-24(32)26(18-21)38-23-11-7-4-8-12-23)28(30(35)20-9-5-3-6-10-20)25-17-22(31(36)37-2)15-16-33(25)29/h3-18H,1-2H3.
What are the key properties of methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate?
methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate has a molecular weight of 507.52 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate is sourced from PubChem (CID 11504377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).