6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid

C28H31NO7 — CID 173323377

IUPAC6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid
SMILESCCCc1c(OCCCOc2cccc(OCc3cccc(C(=O)O)n3)c2)ccc(C(C)=O)c1OC
InChIInChI=1S/C28H31NO7/c1-4-8-24-26(14-13-23(19(2)30)27(24)33-3)35-16-7-15-34-21-10-6-11-22(17-21)36-18-20-9-5-12-25(29-20)28(31)32/h5-6,9-14,17H,4,7-8,15-16,18H2,1-3H3,(H,31,32)
InChIKeyCKKRUYZTWDJVAQ-UHFFFAOYSA-N
MW493.56 g/mol
LogP5.37
Rot. Bonds14

About 6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid

6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid (PubChem CID 173323377) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is 6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid
PubChem CID173323377
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Name6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid
SMILESCCCc1c(OCCCOc2cccc(OCc3cccc(C(=O)O)n3)c2)ccc(C(C)=O)c1OC
InChIInChI=1S/C28H31NO7/c1-4-8-24-26(14-13-23(19(2)30)27(24)33-3)35-16-7-15-34-21-10-6-11-22(17-21)36-18-20-9-5-12-25(29-20)28(31)32/h5-6,9-14,17H,4,7-8,15-16,18H2,1-3H3,(H,31,32)
InChIKeyCKKRUYZTWDJVAQ-UHFFFAOYSA-N
XLogP5.37
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(2-propoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 106903239
3-[2-[(6-methoxycarbonyl-2-pyridinyl)methoxy]-6-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenyl]propanoic acid
CID 19421933
6-[(4-propylphenoxy)methyl]pyridine-2-carboxylic acid
CID 106903358
6-(phenoxymethyl)pyridine-2-carboxylic acid
CID 54566453
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 13019317
2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
CID 11167836
6-[[3-(hydroxymethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 106903344
5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid
CID 54012758
6-(heptoxymethyl)pyridine-2-carboxylic acid
CID 106903282
3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 19835277
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid (CID 173323377) is 6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid is CCCc1c(OCCCOc2cccc(OCc3cccc(C(=O)O)n3)c2)ccc(C(C)=O)c1OC.
What is the InChIKey of 6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid?
The InChIKey is CKKRUYZTWDJVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7/c1-4-8-24-26(14-13-23(19(2)30)27(24)33-3)35-16-7-15-34-21-10-6-11-22(17-21)36-18-20-9-5-12-25(29-20)28(31)32/h5-6,9-14,17H,4,7-8,15-16,18H2,1-3H3,(H,31,32).
What are the key properties of 6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid?
6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid has a molecular weight of 493.56 g/mol, XLogP of 5.37, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 173323377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).