2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

C23H18F2O4 — CID 130386989

IUPAC2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1COc1ccc(-c2cc(Oc3cccc(F)c3)ccc2F)cc1
InChIInChI=1S/C23H18F2O4/c24-16-2-1-3-18(11-16)29-19-8-9-22(25)20(12-19)14-4-6-17(7-5-14)28-13-15-10-21(15)23(26)27/h1-9,11-12,15,21H,10,13H2,(H,26,27)
InChIKeyQCPMOZYKRDVHIT-UHFFFAOYSA-N
MW396.39 g/mol
LogP5.52
Rot. Bonds7

About 2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 130386989) has the molecular formula C23H18F2O4 and a molecular weight of 396.39 g/mol. Its IUPAC name is 2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID130386989
Molecular FormulaC23H18F2O4
Molecular Weight396.39 g/mol
Exact Mass396.12
IUPAC Name2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1COc1ccc(-c2cc(Oc3cccc(F)c3)ccc2F)cc1
InChIInChI=1S/C23H18F2O4/c24-16-2-1-3-18(11-16)29-19-8-9-22(25)20(12-19)14-4-6-17(7-5-14)28-13-15-10-21(15)23(26)27/h1-9,11-12,15,21H,10,13H2,(H,26,27)
InChIKeyQCPMOZYKRDVHIT-UHFFFAOYSA-N
XLogP5.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(5-cyclobutyloxy-2-fluorophenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 130386999
cis-(1R,2R)-2-[[4-(5-cyclopentyloxy-2-fluorophenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 135359405
1-[2-[[2-fluoro-4-(2-fluoro-5-phenoxyphenyl)phenoxy]methyl]cyclopropyl]ethanone
CID 134401518
cis-(1R,2R)-2-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methoxymethyl]cyclopropane-1-carboxylic acid
CID 130387038
2-[(3-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547416
trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 130387004
2-fluoro-5-(3-fluorophenoxy)benzoic acid
CID 170721916
2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547454
2-[4-(2,5-difluorophenyl)phenoxy]acetic acid
CID 82039119
2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid
CID 130365630
cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
CID 130386955
cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 130386864

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 130386989) is 2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1COc1ccc(-c2cc(Oc3cccc(F)c3)ccc2F)cc1.
What is the InChIKey of 2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is QCPMOZYKRDVHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2O4/c24-16-2-1-3-18(11-16)29-19-8-9-22(25)20(12-19)14-4-6-17(7-5-14)28-13-15-10-21(15)23(26)27/h1-9,11-12,15,21H,10,13H2,(H,26,27).
What are the key properties of 2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 396.39 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130386989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).