2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole

C34H38FNO3 — CID 66842237

IUPAC2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole
SMILESCOC1CC(OCc2ccccc2)CC(CCn2c(C(C)C)cc(-c3ccccc3)c2-c2ccc(F)cc2)O1
InChIInChI=1S/C34H38FNO3/c1-24(2)32-22-31(26-12-8-5-9-13-26)34(27-14-16-28(35)17-15-27)36(32)19-18-29-20-30(21-33(37-3)39-29)38-23-25-10-6-4-7-11-25/h4-17,22,24,29-30,33H,18-21,23H2,1-3H3
InChIKeyYBJDUEWFFGISHA-UHFFFAOYSA-N
MW527.68 g/mol
LogP8.21
Rot. Bonds10

About 2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole

2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole (PubChem CID 66842237) has the molecular formula C34H38FNO3 and a molecular weight of 527.68 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole
PubChem CID66842237
Molecular FormulaC34H38FNO3
Molecular Weight527.68 g/mol
Exact Mass527.28
IUPAC Name2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole
SMILESCOC1CC(OCc2ccccc2)CC(CCn2c(C(C)C)cc(-c3ccccc3)c2-c2ccc(F)cc2)O1
InChIInChI=1S/C34H38FNO3/c1-24(2)32-22-31(26-12-8-5-9-13-26)34(27-14-16-28(35)17-15-27)36(32)19-18-29-20-30(21-33(37-3)39-29)38-23-25-10-6-4-7-11-25/h4-17,22,24,29-30,33H,18-21,23H2,1-3H3
InChIKeyYBJDUEWFFGISHA-UHFFFAOYSA-N
XLogP8.21
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 22894759
ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate
CID 66842325
ethane;1-ethyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;(4-phenylmethoxyoxan-2-yl)methanol
CID 143542284
(2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane
CID 56629773
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 71019865
[4,6-bis(phenylmethoxy)oxan-2-yl]methanamine
CID 139575571
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
[(2R,3S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]methanol
CID 70448323
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-phenyl-N-(4-phenylmethoxyphenyl)-2-propan-2-ylpyrrole-3-carboxamide
CID 15229008
5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene
CID 14515043
4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 123715618

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole?
The IUPAC name of 2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole (CID 66842237) is 2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole?
The canonical SMILES for 2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole is COC1CC(OCc2ccccc2)CC(CCn2c(C(C)C)cc(-c3ccccc3)c2-c2ccc(F)cc2)O1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole?
The InChIKey is YBJDUEWFFGISHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FNO3/c1-24(2)32-22-31(26-12-8-5-9-13-26)34(27-14-16-28(35)17-15-27)36(32)19-18-29-20-30(21-33(37-3)39-29)38-23-25-10-6-4-7-11-25/h4-17,22,24,29-30,33H,18-21,23H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole?
2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole has a molecular weight of 527.68 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]-3-phenyl-5-propan-2-ylpyrrole is sourced from PubChem (CID 66842237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).