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

C18H15N3O4 — CID 167992342

IUPAC2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(/C=C/c2nc3cnccc3c(=O)[nH]2)c1)C(=O)O
InChIInChI=1S/C18H15N3O4/c1-11(18(23)24)25-13-4-2-3-12(9-13)5-6-16-20-15-10-19-8-7-14(15)17(22)21-16/h2-11H,1H3,(H,23,24)(H,20,21,22)/b6-5+
InChIKeyLIGAGWARZNXQME-AATRIKPKSA-N
MW337.34 g/mol
LogP2.34
Rot. Bonds5

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

2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid (PubChem CID 167992342) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid
PubChem CID167992342
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(/C=C/c2nc3cnccc3c(=O)[nH]2)c1)C(=O)O
InChIInChI=1S/C18H15N3O4/c1-11(18(23)24)25-13-4-2-3-12(9-13)5-6-16-20-15-10-19-8-7-14(15)17(22)21-16/h2-11H,1H3,(H,23,24)(H,20,21,22)/b6-5+
InChIKeyLIGAGWARZNXQME-AATRIKPKSA-N
XLogP2.34
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid
CID 166229932
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
2-isoquinolin-6-yloxypropanoic acid
CID 82580346
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid
CID 95156840
2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137239083
(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid
CID 95245303
2-pyridin-3-yloxypropanoic acid
CID 22668209
(2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
CID 97464267
2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43829040
2-isoquinolin-8-yloxypropanoic acid
CID 82580347
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one
CID 136721364

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid (CID 167992342) is 2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid is CC(Oc1cccc(/C=C/c2nc3cnccc3c(=O)[nH]2)c1)C(=O)O.
What is the InChIKey of 2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid?
The InChIKey is LIGAGWARZNXQME-AATRIKPKSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-11(18(23)24)25-13-4-2-3-12(9-13)5-6-16-20-15-10-19-8-7-14(15)17(22)21-16/h2-11H,1H3,(H,23,24)(H,20,21,22)/b6-5+.
What are the key properties of 2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid?
2-[3-[(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, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)ethenyl]phenoxy]propanoic acid is sourced from PubChem (CID 167992342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).