3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid

C21H21ClFNO5 — CID 145273587

IUPAC3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1cccc(OCC(F)COc2ccc(Cl)cc2C#N)c1)C(=O)O
InChIInChI=1S/C21H21ClFNO5/c1-2-27-20(21(25)26)9-14-4-3-5-18(8-14)28-12-17(23)13-29-19-7-6-16(22)10-15(19)11-24/h3-8,10,17,20H,2,9,12-13H2,1H3,(H,25,26)
InChIKeySLVRZIVHWVHHDA-UHFFFAOYSA-N
MW421.85 g/mol
LogP4.04
Rot. Bonds11

About 3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid

3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 145273587) has the molecular formula C21H21ClFNO5 and a molecular weight of 421.85 g/mol. Its IUPAC name is 3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID145273587
Molecular FormulaC21H21ClFNO5
Molecular Weight421.85 g/mol
Exact Mass421.11
IUPAC Name3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1cccc(OCC(F)COc2ccc(Cl)cc2C#N)c1)C(=O)O
InChIInChI=1S/C21H21ClFNO5/c1-2-27-20(21(25)26)9-14-4-3-5-18(8-14)28-12-17(23)13-29-19-7-6-16(22)10-15(19)11-24/h3-8,10,17,20H,2,9,12-13H2,1H3,(H,25,26)
InChIKeySLVRZIVHWVHHDA-UHFFFAOYSA-N
XLogP4.04
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
3-[3-[3-(3,4-dichlorophenoxy)-2-fluoropropoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 69005913
2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 59218930
2-(5-chloro-2-methoxyphenyl)-3-(3-ethoxyphenyl)propanoic acid
CID 83954789
3-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]-2-ethoxypropanoic acid
CID 139894799
(2R)-3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 100534108
3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 133240512
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
(3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid
CID 86628727
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid
CID 73005049
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid (CID 145273587) is 3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1cccc(OCC(F)COc2ccc(Cl)cc2C#N)c1)C(=O)O.
What is the InChIKey of 3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is SLVRZIVHWVHHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO5/c1-2-27-20(21(25)26)9-14-4-3-5-18(8-14)28-12-17(23)13-29-19-7-6-16(22)10-15(19)11-24/h3-8,10,17,20H,2,9,12-13H2,1H3,(H,25,26).
What are the key properties of 3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid?
3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 421.85 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 145273587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).