4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid

C26H29FO6 — CID 170280841

IUPAC4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid
SMILESCc1cc(OC2CC2)c(F)c(-c2ccc(OC3(C(=O)O)CCOCC3)cc2COC2CC2)c1
InChIInChI=1S/C26H29FO6/c1-16-12-22(24(27)23(13-16)32-19-4-5-19)21-7-6-20(14-17(21)15-31-18-2-3-18)33-26(25(28)29)8-10-30-11-9-26/h6-7,12-14,18-19H,2-5,8-11,15H2,1H3,(H,28,29)
InChIKeyUOBCIMBPEYALBR-UHFFFAOYSA-N
MW456.51 g/mol
LogP5.03
Rot. Bonds9

About 4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid

4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid (PubChem CID 170280841) has the molecular formula C26H29FO6 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid
PubChem CID170280841
Molecular FormulaC26H29FO6
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid
SMILESCc1cc(OC2CC2)c(F)c(-c2ccc(OC3(C(=O)O)CCOCC3)cc2COC2CC2)c1
InChIInChI=1S/C26H29FO6/c1-16-12-22(24(27)23(13-16)32-19-4-5-19)21-7-6-20(14-17(21)15-31-18-2-3-18)33-26(25(28)29)8-10-30-11-9-26/h6-7,12-14,18-19H,2-5,8-11,15H2,1H3,(H,28,29)
InChIKeyUOBCIMBPEYALBR-UHFFFAOYSA-N
XLogP5.03
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid (CID 170280841) is 4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid is Cc1cc(OC2CC2)c(F)c(-c2ccc(OC3(C(=O)O)CCOCC3)cc2COC2CC2)c1.
What is the InChIKey of 4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid?
The InChIKey is UOBCIMBPEYALBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO6/c1-16-12-22(24(27)23(13-16)32-19-4-5-19)21-7-6-20(14-17(21)15-31-18-2-3-18)33-26(25(28)29)8-10-30-11-9-26/h6-7,12-14,18-19H,2-5,8-11,15H2,1H3,(H,28,29).
What are the key properties of 4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid?
4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid has a molecular weight of 456.51 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)phenoxy]oxane-4-carboxylic acid is sourced from PubChem (CID 170280841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).