(2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid

C21H23ClFNO4 — CID 59736997

IUPAC(2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid
SMILESCCN(C(=O)c1ccc(-c2cc(Cl)ccc2O[C@@H](C)C(=O)O)cc1F)C(C)C
InChIInChI=1S/C21H23ClFNO4/c1-5-24(12(2)3)20(25)16-8-6-14(10-18(16)23)17-11-15(22)7-9-19(17)28-13(4)21(26)27/h6-13H,5H2,1-4H3,(H,26,27)/t13-/m0/s1
InChIKeyLYSSIPBIEZHRHP-ZDUSSCGKSA-N
MW407.87 g/mol
LogP4.87
Rot. Bonds7

About (2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid

(2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid (PubChem CID 59736997) has the molecular formula C21H23ClFNO4 and a molecular weight of 407.87 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid
PubChem CID59736997
Molecular FormulaC21H23ClFNO4
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Name(2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid
SMILESCCN(C(=O)c1ccc(-c2cc(Cl)ccc2O[C@@H](C)C(=O)O)cc1F)C(C)C
InChIInChI=1S/C21H23ClFNO4/c1-5-24(12(2)3)20(25)16-8-6-14(10-18(16)23)17-11-15(22)7-9-19(17)28-13(4)21(26)27/h6-13H,5H2,1-4H3,(H,26,27)/t13-/m0/s1
InChIKeyLYSSIPBIEZHRHP-ZDUSSCGKSA-N
XLogP4.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid
CID 11646867
(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid
CID 11567692
5-chloro-N-ethyl-2-fluoro-N-propan-2-ylbenzamide
CID 61063559
N-ethyl-2-fluoro-4-methyl-N-propan-2-ylbenzamide
CID 79776951
4-chloro-N-ethyl-2-iodo-N-propan-2-ylbenzamide
CID 121012728
(2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
CID 70658283
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
3-[[2-fluoro-4-(4-fluorophenyl)benzoyl]-propan-2-ylamino]propanoic acid
CID 119206988
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
(2S)-2-[4-chloro-2-(4-morpholin-4-ylsulfonylphenyl)phenoxy]propanoic acid
CID 11750653
(2S)-2-[4-chloro-2-[(E)-2-fluoroethenyl]phenoxy]propanoic acid
CID 138687037
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid (CID 59736997) is (2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid is CCN(C(=O)c1ccc(-c2cc(Cl)ccc2O[C@@H](C)C(=O)O)cc1F)C(C)C.
What is the InChIKey of (2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid?
The InChIKey is LYSSIPBIEZHRHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23ClFNO4/c1-5-24(12(2)3)20(25)16-8-6-14(10-18(16)23)17-11-15(22)7-9-19(17)28-13(4)21(26)27/h6-13H,5H2,1-4H3,(H,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid?
(2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid has a molecular weight of 407.87 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid is sourced from PubChem (CID 59736997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).