4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid

C15H15ClN2O4 — CID 11500752

IUPAC4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H15ClN2O4/c16-12-9-18(15(22)17-14(12)21)8-11-6-4-10(5-7-11)2-1-3-13(19)20/h4-7,9H,1-3,8H2,(H,19,20)(H,17,21,22)
InChIKeyGUIUESFNWCGBNO-UHFFFAOYSA-N
MW322.75 g/mol
LogP1.65
Rot. Bonds6

About 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid

4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid (PubChem CID 11500752) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid
PubChem CID11500752
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H15ClN2O4/c16-12-9-18(15(22)17-14(12)21)8-11-6-4-10(5-7-11)2-1-3-13(19)20/h4-7,9H,1-3,8H2,(H,19,20)(H,17,21,22)
InChIKeyGUIUESFNWCGBNO-UHFFFAOYSA-N
XLogP1.65
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid (CID 11500752) is 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid is O=C(O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid?
The InChIKey is GUIUESFNWCGBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c16-12-9-18(15(22)17-14(12)21)8-11-6-4-10(5-7-11)2-1-3-13(19)20/h4-7,9H,1-3,8H2,(H,19,20)(H,17,21,22).
What are the key properties of 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid?
4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid has a molecular weight of 322.75 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 11500752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).