2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C18H13ClN2O5 — CID 135434349

IUPAC2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cccc(OCc3cccc(Cl)c3)c2)[nH]c(=O)c1O
InChIInChI=1S/C18H13ClN2O5/c19-12-5-1-3-10(7-12)9-26-13-6-2-4-11(8-13)16-20-14(18(24)25)15(22)17(23)21-16/h1-8,22H,9H2,(H,24,25)(H,20,21,23)
InChIKeyJDYVJTHENZRZOO-UHFFFAOYSA-N
MW372.76 g/mol
LogP3.07
Rot. Bonds5

About 2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434349) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434349
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Name2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cccc(OCc3cccc(Cl)c3)c2)[nH]c(=O)c1O
InChIInChI=1S/C18H13ClN2O5/c19-12-5-1-3-10(7-12)9-26-13-6-2-4-11(8-13)16-20-14(18(24)25)15(22)17(23)21-16/h1-8,22H,9H2,(H,24,25)(H,20,21,23)
InChIKeyJDYVJTHENZRZOO-UHFFFAOYSA-N
XLogP3.07
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434349) is 2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(-c2cccc(OCc3cccc(Cl)c3)c2)[nH]c(=O)c1O.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is JDYVJTHENZRZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c19-12-5-1-3-10(7-12)9-26-13-6-2-4-11(8-13)16-20-14(18(24)25)15(22)17(23)21-16/h1-8,22H,9H2,(H,24,25)(H,20,21,23).
What are the key properties of 2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 372.76 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).