3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid

C18H15N3O4 — CID 166229932

IUPAC3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C/c2nc3cnccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H15N3O4/c22-17(23)8-10-25-13-4-1-12(2-5-13)3-6-16-20-15-11-19-9-7-14(15)18(24)21-16/h1-7,9,11H,8,10H2,(H,22,23)(H,20,21,24)/b6-3+
InChIKeyJDDCGVRWOZUWIV-ZZXKWVIFSA-N
MW337.34 g/mol
LogP2.34
Rot. Bonds6

About 3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid

3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid (PubChem CID 166229932) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid
PubChem CID166229932
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C/c2nc3cnccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H15N3O4/c22-17(23)8-10-25-13-4-1-12(2-5-13)3-6-16-20-15-11-19-9-7-14(15)18(24)21-16/h1-7,9,11H,8,10H2,(H,22,23)(H,20,21,24)/b6-3+
InChIKeyJDDCGVRWOZUWIV-ZZXKWVIFSA-N
XLogP2.34
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid (CID 166229932) is 3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid is O=C(O)CCOc1ccc(/C=C/c2nc3cnccc3c(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid?
The InChIKey is JDDCGVRWOZUWIV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-17(23)8-10-25-13-4-1-12(2-5-13)3-6-16-20-15-11-19-9-7-14(15)18(24)21-16/h1-7,9,11H,8,10H2,(H,22,23)(H,20,21,24)/b6-3+.
What are the key properties of 3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid?
3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid has a molecular weight of 337.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid is sourced from PubChem (CID 166229932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).