(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid

C20H21ClFNO4 — CID 11646867

IUPAC(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid
SMILESCC(C)CNC(=O)c1ccc(-c2cc(Cl)ccc2O[C@@H](C)C(=O)O)cc1F
InChIInChI=1S/C20H21ClFNO4/c1-11(2)10-23-19(24)15-6-4-13(8-17(15)22)16-9-14(21)5-7-18(16)27-12(3)20(25)26/h4-9,11-12H,10H2,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
InChIKeyQUNTXHCQSHNMJD-LBPRGKRZSA-N
MW393.84 g/mol
LogP4.38
Rot. Bonds7

About (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid

(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid (PubChem CID 11646867) has the molecular formula C20H21ClFNO4 and a molecular weight of 393.84 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid
PubChem CID11646867
Molecular FormulaC20H21ClFNO4
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid
SMILESCC(C)CNC(=O)c1ccc(-c2cc(Cl)ccc2O[C@@H](C)C(=O)O)cc1F
InChIInChI=1S/C20H21ClFNO4/c1-11(2)10-23-19(24)15-6-4-13(8-17(15)22)16-9-14(21)5-7-18(16)27-12(3)20(25)26/h4-9,11-12H,10H2,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
InChIKeyQUNTXHCQSHNMJD-LBPRGKRZSA-N
XLogP4.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid
CID 11567692
(2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid
CID 59736997
2-[4-[1-[(5-chloro-2-methoxybenzoyl)amino]propan-2-yl]phenoxy]propanoic acid
CID 69405879
4-chloro-2-fluoro-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102915104
(2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
CID 70658283
2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744
5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid
CID 104682759
5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 43216932
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
5-chloro-2-methoxy-N-(3-methylbutyl)benzamide
CID 885064
4-chloro-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 82772630
5-chloro-N-(4-chloro-2-methylbutyl)-2-methoxybenzamide
CID 114306224

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid (CID 11646867) is (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid is CC(C)CNC(=O)c1ccc(-c2cc(Cl)ccc2O[C@@H](C)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid?
The InChIKey is QUNTXHCQSHNMJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClFNO4/c1-11(2)10-23-19(24)15-6-4-13(8-17(15)22)16-9-14(21)5-7-18(16)27-12(3)20(25)26/h4-9,11-12H,10H2,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid?
(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid has a molecular weight of 393.84 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 11646867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).