bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine

C38H28N2O8 — CID 139066039

IUPACbis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine
SMILESO=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[H+].[H+].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C14H10O4.C10H8N2/c2*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*1-8H,(H,15,16)(H,17,18);1-8H
InChIKeyRGQQEVMZYZETOR-UHFFFAOYSA-N
MW640.65 g/mol
LogP5.20
Rot. Bonds7

About bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine

bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine (PubChem CID 139066039) has the molecular formula C38H28N2O8 and a molecular weight of 640.65 g/mol. Its IUPAC name is bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namebis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine
PubChem CID139066039
Molecular FormulaC38H28N2O8
Molecular Weight640.65 g/mol
Exact Mass640.18
IUPAC Namebis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine
SMILESO=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[H+].[H+].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C14H10O4.C10H8N2/c2*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*1-8H,(H,15,16)(H,17,18);1-8H
InChIKeyRGQQEVMZYZETOR-UHFFFAOYSA-N
XLogP5.20
TPSA180.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.65
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(Pyridin-3-yl)benzoic acid
CID 2760505
3-(Pyridin-3-yl)benzoic acid
CID 2795575
4-Pyridin-3-yl-benzoic acid
CID 1515244
3-(Pyridin-4-yl)benzoic acid
CID 2795562
Isoquinoline-6-carboxylic acid
CID 22128831
2-(Pyridin-4-yl)benzoic acid
CID 12130775
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
5-(Pyridin-4-yl)-1-naphthoic Acid
CID 22118910
4,4'-(Pyridine-3,5-diyl)dibenzoic acid
CID 44308079
3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoic acid
CID 136166845
4-[4-[(1R,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166852

Frequently Asked Questions

What is the IUPAC name of bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine?
The IUPAC name of bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine (CID 139066039) is bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine.
What is the SMILES notation for bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine?
The canonical SMILES for bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine is O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[H+].[H+].c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine?
The InChIKey is RGQQEVMZYZETOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10O4.C10H8N2/c2*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*1-8H,(H,15,16)(H,17,18);1-8H.
What are the key properties of bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine?
bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine has a molecular weight of 640.65 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-carboxyphenyl)benzoate);hydron;4-pyridin-4-ylpyridine is sourced from PubChem (CID 139066039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).