4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine

C27H24N2O5 — CID 74766067

IUPAC4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1.c1cc(CCCc2ccncc2)ccn1
InChIInChI=1S/C14H10O5.C13H14N2/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-8H,(H,15,16)(H,17,18);4-11H,1-3H2
InChIKeyQVXYZRUDARBPRB-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.53
Rot. Bonds8

About 4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine

4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine (PubChem CID 74766067) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine.

Molecular Properties

Compound Name4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine
PubChem CID74766067
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1.c1cc(CCCc2ccncc2)ccn1
InChIInChI=1S/C14H10O5.C13H14N2/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-8H,(H,15,16)(H,17,18);4-11H,1-3H2
InChIKeyQVXYZRUDARBPRB-UHFFFAOYSA-N
XLogP5.53
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-pyridin-4-yl-phenoxy)-hexyl]-phenoxy}-butyric acid
CID 25174150
Cyclopropyl-[4-[3-(4-pyridin-4-ylpiperidin-1-yl)propoxy]phenyl]methanone
CID 162643335
(4-Fluorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
CID 162646656
1-{[(E)-Pyridin-4-ylmethylimino]-methyl}-6,7,8,9-tetrahydro-dibenzofuran-2-ol
CID 916087
(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 4-methoxybenzoate
CID 6383144
Methyl 4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboxylate
CID 1479736
4-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}benzoic acid
CID 3730311
3-Pyridinecarboxylic acid [4-[heptoxy(oxo)methyl]phenyl] ester
CID 4457075
4-(2-(4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 9889248
11-(Pyridin-3-ylmethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10361347
11-(Pyridin-3-ylmethylimino)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10382877
4-[[5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
CID 16041224

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine?
The IUPAC name of 4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine (CID 74766067) is 4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine.
What is the SMILES notation for 4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine?
The canonical SMILES for 4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine is O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1.c1cc(CCCc2ccncc2)ccn1.
What is the InChIKey of 4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine?
The InChIKey is QVXYZRUDARBPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5.C13H14N2/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-8H,(H,15,16)(H,17,18);4-11H,1-3H2.
What are the key properties of 4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine?
4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine has a molecular weight of 456.50 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenoxy)benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine is sourced from PubChem (CID 74766067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).