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

C34H41NO10 — CID 19421933

IUPAC3-[2-[(6-methoxycarbonyl-2-pyridinyl)methoxy]-6-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenyl]propanoic acid
SMILESCCCc1c(OCCCOc2cccc(OCc3cccc(C(=O)OC)n3)c2CCC(=O)O)ccc(C2(C)OCCO2)c1OC
InChIInChI=1S/C34H41NO10/c1-5-9-25-30(16-15-26(32(25)39-3)34(2)44-20-21-45-34)42-19-8-18-41-28-12-7-13-29(24(28)14-17-31(36)37)43-22-23-10-6-11-27(35-23)33(38)40-4/h6-7,10-13,15-16H,5,8-9,14,17-22H2,1-4H3,(H,36,37)
InChIKeyPMAOHFHEGTYORO-UHFFFAOYSA-N
MW623.70 g/mol
LogP5.49
Rot. Bonds17

About 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

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 (PubChem CID 19421933) has the molecular formula C34H41NO10 and a molecular weight of 623.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-[(6-methoxycarbonyl-2-pyridinyl)methoxy]-6-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenyl]propanoic acid
PubChem CID19421933
Molecular FormulaC34H41NO10
Molecular Weight623.70 g/mol
Exact Mass623.27
IUPAC Name3-[2-[(6-methoxycarbonyl-2-pyridinyl)methoxy]-6-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenyl]propanoic acid
SMILESCCCc1c(OCCCOc2cccc(OCc3cccc(C(=O)OC)n3)c2CCC(=O)O)ccc(C2(C)OCCO2)c1OC
InChIInChI=1S/C34H41NO10/c1-5-9-25-30(16-15-26(32(25)39-3)34(2)44-20-21-45-34)42-19-8-18-41-28-12-7-13-29(24(28)14-17-31(36)37)43-22-23-10-6-11-27(35-23)33(38)40-4/h6-7,10-13,15-16H,5,8-9,14,17-22H2,1-4H3,(H,36,37)
InChIKeyPMAOHFHEGTYORO-UHFFFAOYSA-N
XLogP5.49
TPSA131.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[[2-(2-carboxyethyl)-3-[3-[3-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-propylphenoxy]propoxy]phenoxy]methyl]benzoic acid
CID 19421934
6-[[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]phenoxy]methyl]pyridine-2-carboxylic acid
CID 173323377
methyl 6-[(2-formyl-3-hydroxyphenoxy)methyl]pyridine-2-carboxylate
CID 139513796
5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid
CID 54012758
methyl 6-[(4-butylphenoxy)methyl]pyridine-2-carboxylate
CID 143472467
6-[(2-propoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 106903239
methyl 6-(methoxymethyl)pyridine-2-carboxylate
CID 58850086
methyl 6-(2-hydroxyethyl)pyridine-2-carboxylate
CID 55267203
3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
CID 57155276
3-[2-[2-(2-methoxyphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22681770
4-(3-hydroxy-2-propylphenoxy)butanoic acid
CID 67632631
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1c(OCCCOc2cccc(OCc3cccc(C(=O)OC)n3)c2CCC(=O)O)ccc(C2(C)OCCO2)c1OC.
What is the InChIKey of 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?
The InChIKey is PMAOHFHEGTYORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO10/c1-5-9-25-30(16-15-26(32(25)39-3)34(2)44-20-21-45-34)42-19-8-18-41-28-12-7-13-29(24(28)14-17-31(36)37)43-22-23-10-6-11-27(35-23)33(38)40-4/h6-7,10-13,15-16H,5,8-9,14,17-22H2,1-4H3,(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 623.70 g/mol, XLogP of 5.49, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19421933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).