3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid

C24H21Cl2FO3 — CID 89307648

IUPAC3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc([C@H]2CCC(Cl)C2Oc2ccc(Cl)c3ccccc23)cc1F
InChIInChI=1S/C24H21Cl2FO3/c25-19-10-11-22(18-4-2-1-3-17(18)19)30-24-16(8-9-20(24)26)15-6-5-14(21(27)13-15)7-12-23(28)29/h1-6,10-11,13,16,20,24H,7-9,12H2,(H,28,29)/t16-,20?,24?/m1/s1
InChIKeyKZPRSPUZZKJXII-VIBJYCFESA-N
MW447.33 g/mol
LogP6.58
Rot. Bonds6

About 3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid

3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid (PubChem CID 89307648) has the molecular formula C24H21Cl2FO3 and a molecular weight of 447.33 g/mol. Its IUPAC name is 3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid
PubChem CID89307648
Molecular FormulaC24H21Cl2FO3
Molecular Weight447.33 g/mol
Exact Mass446.09
IUPAC Name3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc([C@H]2CCC(Cl)C2Oc2ccc(Cl)c3ccccc23)cc1F
InChIInChI=1S/C24H21Cl2FO3/c25-19-10-11-22(18-4-2-1-3-17(18)19)30-24-16(8-9-20(24)26)15-6-5-14(21(27)13-15)7-12-23(28)29/h1-6,10-11,13,16,20,24H,7-9,12H2,(H,28,29)/t16-,20?,24?/m1/s1
InChIKeyKZPRSPUZZKJXII-VIBJYCFESA-N
XLogP6.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloronaphthalen-1-yl)propanoic acid
CID 82264749
4-(4-chloronaphthalen-1-yl)oxybutanoic acid
CID 43351513
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
4-(4-chloronaphthalen-1-yl)oxypentanoic acid
CID 55047842
3-(2-fluoro-4-iodophenyl)propanoic acid
CID 91883071
3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid
CID 118899420
3-(2,5-dichloro-4-fluorophenyl)propanoic acid
CID 84699843
3-[4-[(2,3-dimethyl-5-phenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienyl)oxy]-2-fluorophenyl]propanoic acid
CID 141092223
N-benzyl-2-(4-chloro-2-fluorophenyl)acetamide
CID 56920126
3-[2-(4-chlorophenoxy)phenyl]propanoic acid
CID 2764439
3-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]propanoic acid
CID 117434417

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid (CID 89307648) is 3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid is O=C(O)CCc1ccc([C@H]2CCC(Cl)C2Oc2ccc(Cl)c3ccccc23)cc1F.
What is the InChIKey of 3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid?
The InChIKey is KZPRSPUZZKJXII-VIBJYCFESA-N. The full InChI is InChI=1S/C24H21Cl2FO3/c25-19-10-11-22(18-4-2-1-3-17(18)19)30-24-16(8-9-20(24)26)15-6-5-14(21(27)13-15)7-12-23(28)29/h1-6,10-11,13,16,20,24H,7-9,12H2,(H,28,29)/t16-,20?,24?/m1/s1.
What are the key properties of 3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid?
3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid has a molecular weight of 447.33 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-3-chloro-2-(4-chloronaphthalen-1-yl)oxycyclopentyl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 89307648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).