4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid

C21H25NO6 — CID 14523595

IUPAC4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid
SMILESCCCc1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(=O)N(C)C)c1O
InChIInChI=1S/C21H25NO6/c1-5-6-15-17(10-9-16(19(15)23)20(24)22(2)3)28-12-14-8-7-13(21(25)26)11-18(14)27-4/h7-11,23H,5-6,12H2,1-4H3,(H,25,26)
InChIKeyWYALAWSOJXPROX-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.33
Rot. Bonds8

About 4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid

4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid (PubChem CID 14523595) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid
PubChem CID14523595
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid
SMILESCCCc1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(=O)N(C)C)c1O
InChIInChI=1S/C21H25NO6/c1-5-6-15-17(10-9-16(19(15)23)20(24)22(2)3)28-12-14-8-7-13(21(25)26)11-18(14)27-4/h7-11,23H,5-6,12H2,1-4H3,(H,25,26)
InChIKeyWYALAWSOJXPROX-UHFFFAOYSA-N
XLogP3.33
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid (CID 14523595) is 4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid is CCCc1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(=O)N(C)C)c1O.
What is the InChIKey of 4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid?
The InChIKey is WYALAWSOJXPROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-5-6-15-17(10-9-16(19(15)23)20(24)22(2)3)28-12-14-8-7-13(21(25)26)11-18(14)27-4/h7-11,23H,5-6,12H2,1-4H3,(H,25,26).
What are the key properties of 4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid?
4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid has a molecular weight of 387.43 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylcarbamoyl)-3-hydroxy-2-propylphenoxy]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14523595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).