3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid

C28H32O7 — CID 70505255

IUPAC3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid
SMILESCCCc1c(Oc2cc3cccc(CCC)c3c(OCC(C)O)c2C(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C28H32O7/c1-5-8-18-10-7-11-19-14-23(25(28(32)33)27(24(18)19)34-15-16(3)29)35-22-13-12-20(17(4)30)26(31)21(22)9-6-2/h7,10-14,16,29,31H,5-6,8-9,15H2,1-4H3,(H,32,33)
InChIKeyHWZOBCIWINTVFA-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.90
Rot. Bonds11

About 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid

3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid (PubChem CID 70505255) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid
PubChem CID70505255
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC Name3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid
SMILESCCCc1c(Oc2cc3cccc(CCC)c3c(OCC(C)O)c2C(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C28H32O7/c1-5-8-18-10-7-11-19-14-23(25(28(32)33)27(24(18)19)34-15-16(3)29)35-22-13-12-20(17(4)30)26(31)21(22)9-6-2/h7,10-14,16,29,31H,5-6,8-9,15H2,1-4H3,(H,32,33)
InChIKeyHWZOBCIWINTVFA-UHFFFAOYSA-N
XLogP5.90
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid?
The IUPAC name of 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid (CID 70505255) is 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid?
The canonical SMILES for 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid is CCCc1c(Oc2cc3cccc(CCC)c3c(OCC(C)O)c2C(=O)O)ccc(C(C)=O)c1O.
What is the InChIKey of 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid?
The InChIKey is HWZOBCIWINTVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O7/c1-5-8-18-10-7-11-19-14-23(25(28(32)33)27(24(18)19)34-15-16(3)29)35-22-13-12-20(17(4)30)26(31)21(22)9-6-2/h7,10-14,16,29,31H,5-6,8-9,15H2,1-4H3,(H,32,33).
What are the key properties of 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid?
3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 70505255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).