2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid

C24H22FNO5 — CID 22493648

IUPAC2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(COC2C=CC(OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O
InChIInChI=1S/C24H22FNO5/c1-15-3-2-4-17(22(15)24(27)28)12-29-20-9-10-21(11-20)30-13-19-14-31-23(26-19)16-5-7-18(25)8-6-16/h2-10,14,20-21H,11-13H2,1H3,(H,27,28)
InChIKeyWEEBNVABHSINEF-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.92
Rot. Bonds8

About 2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid

2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid (PubChem CID 22493648) has the molecular formula C24H22FNO5 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid
PubChem CID22493648
Molecular FormulaC24H22FNO5
Molecular Weight423.44 g/mol
Exact Mass423.15
IUPAC Name2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(COC2C=CC(OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O
InChIInChI=1S/C24H22FNO5/c1-15-3-2-4-17(22(15)24(27)28)12-29-20-9-10-21(11-20)30-13-19-14-31-23(26-19)16-5-7-18(25)8-6-16/h2-10,14,20-21H,11-13H2,1H3,(H,27,28)
InChIKeyWEEBNVABHSINEF-UHFFFAOYSA-N
XLogP4.92
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid (CID 22493648) is 2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid is Cc1cccc(COC2C=CC(OCc3coc(-c4ccc(F)cc4)n3)C2)c1C(=O)O.
What is the InChIKey of 2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid?
The InChIKey is WEEBNVABHSINEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5/c1-15-3-2-4-17(22(15)24(27)28)12-29-20-9-10-21(11-20)30-13-19-14-31-23(26-19)16-5-7-18(25)8-6-16/h2-10,14,20-21H,11-13H2,1H3,(H,27,28).
What are the key properties of 2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid?
2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid has a molecular weight of 423.44 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclopent-2-en-1-yl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 22493648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).