2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid

C18H14N2O4 — CID 110097415

IUPAC2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cn2c(=O)cc[nH]c2=O)cc1
InChIInChI=1S/C18H14N2O4/c21-16-9-10-19-18(24)20(16)11-12-5-7-13(8-6-12)14-3-1-2-4-15(14)17(22)23/h1-10H,11H2,(H,19,24)(H,22,23)
InChIKeyMOBQZCQIBCWAOE-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.95
Rot. Bonds4

About 2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid (PubChem CID 110097415) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid
PubChem CID110097415
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cn2c(=O)cc[nH]c2=O)cc1
InChIInChI=1S/C18H14N2O4/c21-16-9-10-19-18(24)20(16)11-12-5-7-13(8-6-12)14-3-1-2-4-15(14)17(22)23/h1-10H,11H2,(H,19,24)(H,22,23)
InChIKeyMOBQZCQIBCWAOE-UHFFFAOYSA-N
XLogP1.95
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid (CID 110097415) is 2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(Cn2c(=O)cc[nH]c2=O)cc1.
What is the InChIKey of 2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is MOBQZCQIBCWAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-16-9-10-19-18(24)20(16)11-12-5-7-13(8-6-12)14-3-1-2-4-15(14)17(22)23/h1-10H,11H2,(H,19,24)(H,22,23).
What are the key properties of 2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 110097415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).