4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid

C18H12N2O4 — CID 58302684

IUPAC4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(Oc3ccncn3)cc2)cc1
InChIInChI=1S/C18H12N2O4/c21-17(12-1-3-14(4-2-12)18(22)23)13-5-7-15(8-6-13)24-16-9-10-19-11-20-16/h1-11H,(H,22,23)
InChIKeyLJNZYOPZRWBTNF-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.20
Rot. Bonds5

About 4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid

4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid (PubChem CID 58302684) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is 4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid.

Molecular Properties

Compound Name4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid
PubChem CID58302684
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(Oc3ccncn3)cc2)cc1
InChIInChI=1S/C18H12N2O4/c21-17(12-1-3-14(4-2-12)18(22)23)13-5-7-15(8-6-13)24-16-9-10-19-11-20-16/h1-11H,(H,22,23)
InChIKeyLJNZYOPZRWBTNF-UHFFFAOYSA-N
XLogP3.20
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid
CID 58302578
2-fluoro-4-pyrimidin-4-yloxybenzoic acid
CID 107677489
4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrimidine
CID 165349057
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
tert-butyl N-(4-pyrimidin-4-yloxyphenyl)carbamate
CID 133058698
1-(4-methoxyphenyl)-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 58930976
4-methoxy-2-pyrimidin-4-yloxybenzoic acid
CID 55134188
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
4-pyridin-3-yloxybenzoic acid
CID 22261667
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150
4-pyridin-3-yloxypyrimidine
CID 54154490
5-bromo-2-pyrimidin-4-yloxybenzoic acid
CID 107730200

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid?
The IUPAC name of 4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid (CID 58302684) is 4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid.
What is the SMILES notation for 4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid?
The canonical SMILES for 4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid is O=C(O)c1ccc(C(=O)c2ccc(Oc3ccncn3)cc2)cc1.
What is the InChIKey of 4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid?
The InChIKey is LJNZYOPZRWBTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c21-17(12-1-3-14(4-2-12)18(22)23)13-5-7-15(8-6-13)24-16-9-10-19-11-20-16/h1-11H,(H,22,23).
What are the key properties of 4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid?
4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid has a molecular weight of 320.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid is sourced from PubChem (CID 58302684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).