4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate

C47H48N2O8 — CID 160652206

IUPAC4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate
SMILESCCCOCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)cc2)c1.CCCOCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C24H25NO4.C23H23NO4/c1-4-13-29-16-17-14-22(18-5-7-20(8-6-18)24(26)28-3)23(25-15-17)19-9-11-21(27-2)12-10-19;1-3-12-28-15-16-13-21(17-4-6-19(7-5-17)23(25)26)22(24-14-16)18-8-10-20(27-2)11-9-18/h5-12,14-15H,4,13,16H2,1-3H3;4-11,13-14H,3,12,15H2,1-2H3,(H,25,26)
InChIKeyRKOLWYVWMASCIA-UHFFFAOYSA-N
MW768.91 g/mol
LogP10.19
Rot. Bonds16

About 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate

4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate (PubChem CID 160652206) has the molecular formula C47H48N2O8 and a molecular weight of 768.91 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate
PubChem CID160652206
Molecular FormulaC47H48N2O8
Molecular Weight768.91 g/mol
Exact Mass768.34
IUPAC Name4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate
SMILESCCCOCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)cc2)c1.CCCOCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C24H25NO4.C23H23NO4/c1-4-13-29-16-17-14-22(18-5-7-20(8-6-18)24(26)28-3)23(25-15-17)19-9-11-21(27-2)12-10-19;1-3-12-28-15-16-13-21(17-4-6-19(7-5-17)23(25)26)22(24-14-16)18-8-10-20(27-2)11-9-18/h5-12,14-15H,4,13,16H2,1-3H3;4-11,13-14H,3,12,15H2,1-2H3,(H,25,26)
InChIKeyRKOLWYVWMASCIA-UHFFFAOYSA-N
XLogP10.19
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid
CID 138532493
3-[4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]phenyl]propanoic acid
CID 138532242
4-[5-cyclopentyl-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid
CID 138532432
2,3,5-tris(4-methoxyphenyl)pyridine
CID 10834626
4-ethoxy-3-(4-methoxyphenyl)benzoic acid
CID 110282209
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-2,3-dihydropyridin-3-yl]benzoic acid
CID 155052022
anisole;methyl 4-methoxybenzoate
CID 158093995
3-hydroxy-4-(4-methoxyphenyl)benzoic acid
CID 53225437
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate?
The IUPAC name of 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate (CID 160652206) is 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate is CCCOCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)cc2)c1.CCCOCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate?
The InChIKey is RKOLWYVWMASCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4.C23H23NO4/c1-4-13-29-16-17-14-22(18-5-7-20(8-6-18)24(26)28-3)23(25-15-17)19-9-11-21(27-2)12-10-19;1-3-12-28-15-16-13-21(17-4-6-19(7-5-17)23(25)26)22(24-14-16)18-8-10-20(27-2)11-9-18/h5-12,14-15H,4,13,16H2,1-3H3;4-11,13-14H,3,12,15H2,1-2H3,(H,25,26).
What are the key properties of 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate?
4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate has a molecular weight of 768.91 g/mol, XLogP of 10.19, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 160652206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).