4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid

C28H36O6 — CID 170280581

IUPAC4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid
SMILESCOc1c(C)c(C)cc(-c2ccc(OC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1C
InChIInChI=1S/C28H36O6/c1-18-15-25(20(3)26(31-4)19(18)2)24-10-9-23(16-21(24)17-33-22-7-5-6-8-22)34-28(27(29)30)11-13-32-14-12-28/h9-10,15-16,22H,5-8,11-14,17H2,1-4H3,(H,29,30)
InChIKeyNLOAXZAYVMRZJR-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.76
Rot. Bonds8

About 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid

4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid (PubChem CID 170280581) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid
PubChem CID170280581
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid
SMILESCOc1c(C)c(C)cc(-c2ccc(OC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1C
InChIInChI=1S/C28H36O6/c1-18-15-25(20(3)26(31-4)19(18)2)24-10-9-23(16-21(24)17-33-22-7-5-6-8-22)34-28(27(29)30)11-13-32-14-12-28/h9-10,15-16,22H,5-8,11-14,17H2,1-4H3,(H,29,30)
InChIKeyNLOAXZAYVMRZJR-UHFFFAOYSA-N
XLogP5.76
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid (CID 170280581) is 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid is COc1c(C)c(C)cc(-c2ccc(OC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1C.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid?
The InChIKey is NLOAXZAYVMRZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6/c1-18-15-25(20(3)26(31-4)19(18)2)24-10-9-23(16-21(24)17-33-22-7-5-6-8-22)34-28(27(29)30)11-13-32-14-12-28/h9-10,15-16,22H,5-8,11-14,17H2,1-4H3,(H,29,30).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid has a molecular weight of 468.59 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid is sourced from PubChem (CID 170280581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).