4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid

C26H32FNO5 — CID 169291922

IUPAC4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2CC[C@H]2CCOC2)c1F
InChIInChI=1S/C26H32FNO5/c1-2-33-23-5-3-4-22(24(23)27)21-9-8-20(16-19(21)7-6-18-10-13-32-17-18)28-26(25(29)30)11-14-31-15-12-26/h3-5,8-9,16,18,28H,2,6-7,10-15,17H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyXYSXRJVXKQWENK-SFHVURJKSA-N
MW457.54 g/mol
LogP4.91
Rot. Bonds9

About 4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid

4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid (PubChem CID 169291922) has the molecular formula C26H32FNO5 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid
PubChem CID169291922
Molecular FormulaC26H32FNO5
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2CC[C@H]2CCOC2)c1F
InChIInChI=1S/C26H32FNO5/c1-2-33-23-5-3-4-22(24(23)27)21-9-8-20(16-19(21)7-6-18-10-13-32-17-18)28-26(25(29)30)11-14-31-15-12-26/h3-5,8-9,16,18,28H,2,6-7,10-15,17H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyXYSXRJVXKQWENK-SFHVURJKSA-N
XLogP4.91
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid (CID 169291922) is 4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid is CCOc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2CC[C@H]2CCOC2)c1F.
What is the InChIKey of 4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid?
The InChIKey is XYSXRJVXKQWENK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32FNO5/c1-2-33-23-5-3-4-22(24(23)27)21-9-8-20(16-19(21)7-6-18-10-13-32-17-18)28-26(25(29)30)11-14-31-15-12-26/h3-5,8-9,16,18,28H,2,6-7,10-15,17H2,1H3,(H,29,30)/t18-/m0/s1.
What are the key properties of 4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid?
4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid has a molecular weight of 457.54 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).