4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid

C22H23ClFNO4 — CID 166510945

IUPAC4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid
SMILESCC(C)[C@@H](OCc1ccc(Cl)c(F)c1)C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H23ClFNO4/c1-13(2)19(29-12-14-3-8-17(23)18(24)11-14)20(26)25-22(9-10-22)16-6-4-15(5-7-16)21(27)28/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,25,26)(H,27,28)/t19-/m1/s1
InChIKeyNNQZSZJALRHPAA-LJQANCHMSA-N
MW419.88 g/mol
LogP4.52
Rot. Bonds8

About 4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid

4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid (PubChem CID 166510945) has the molecular formula C22H23ClFNO4 and a molecular weight of 419.88 g/mol. Its IUPAC name is 4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid
PubChem CID166510945
Molecular FormulaC22H23ClFNO4
Molecular Weight419.88 g/mol
Exact Mass419.13
IUPAC Name4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid
SMILESCC(C)[C@@H](OCc1ccc(Cl)c(F)c1)C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H23ClFNO4/c1-13(2)19(29-12-14-3-8-17(23)18(24)11-14)20(26)25-22(9-10-22)16-6-4-15(5-7-16)21(27)28/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,25,26)(H,27,28)/t19-/m1/s1
InChIKeyNNQZSZJALRHPAA-LJQANCHMSA-N
XLogP4.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid (CID 166510945) is 4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid is CC(C)[C@@H](OCc1ccc(Cl)c(F)c1)C(=O)NC1(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid?
The InChIKey is NNQZSZJALRHPAA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23ClFNO4/c1-13(2)19(29-12-14-3-8-17(23)18(24)11-14)20(26)25-22(9-10-22)16-6-4-15(5-7-16)21(27)28/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,25,26)(H,27,28)/t19-/m1/s1.
What are the key properties of 4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid?
4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid has a molecular weight of 419.88 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2R)-2-[(4-chloro-3-fluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 166510945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).