1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C25H21F2NO4 — CID 67150374

IUPAC1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C25H21F2NO4/c26-19-8-11-21(22(27)14-19)17-6-9-20(10-7-17)32-15-16-3-1-4-18(13-16)24(29)28-12-2-5-23(28)25(30)31/h1,3-4,6-11,13-14,23H,2,5,12,15H2,(H,30,31)
InChIKeyUMVRPUWDOFZKBQ-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.90
Rot. Bonds6

About 1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67150374) has the molecular formula C25H21F2NO4 and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67150374
Molecular FormulaC25H21F2NO4
Molecular Weight437.44 g/mol
Exact Mass437.14
IUPAC Name1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C25H21F2NO4/c26-19-8-11-21(22(27)14-19)17-6-9-20(10-7-17)32-15-16-3-1-4-18(13-16)24(29)28-12-2-5-23(28)25(30)31/h1,3-4,6-11,13-14,23H,2,5,12,15H2,(H,30,31)
InChIKeyUMVRPUWDOFZKBQ-UHFFFAOYSA-N
XLogP4.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119365906
(2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 58293916
(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565705
(2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile
CID 67150366
1-[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119355401
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
CID 67150363
1-[3-[(2-carbamoylphenoxy)methyl]benzoyl]piperidine-2-carboxylic acid
CID 154750488
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
CID 102553843
(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502
(2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365774
[3-[(3-fluorophenoxy)methyl]phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650326

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 67150374) is 1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of 1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UMVRPUWDOFZKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO4/c26-19-8-11-21(22(27)14-19)17-6-9-20(10-7-17)32-15-16-3-1-4-18(13-16)24(29)28-12-2-5-23(28)25(30)31/h1,3-4,6-11,13-14,23H,2,5,12,15H2,(H,30,31).
What are the key properties of 1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 437.44 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67150374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).