3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C20H19N2O7P — CID 175864078

IUPAC3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCc1ccnc(-c2cccc(OP(=O)(O)O)c2)n1
InChIInChI=1S/C20H19N2O7P/c23-19(24)9-8-14-4-1-2-7-18(14)28-13-16-10-11-21-20(22-16)15-5-3-6-17(12-15)29-30(25,26)27/h1-7,10-12H,8-9,13H2,(H,23,24)(H2,25,26,27)
InChIKeyHIZVPXPVMOEMKE-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.21
Rot. Bonds9

About 3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 175864078) has the molecular formula C20H19N2O7P and a molecular weight of 430.35 g/mol. Its IUPAC name is 3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID175864078
Molecular FormulaC20H19N2O7P
Molecular Weight430.35 g/mol
Exact Mass430.09
IUPAC Name3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCc1ccnc(-c2cccc(OP(=O)(O)O)c2)n1
InChIInChI=1S/C20H19N2O7P/c23-19(24)9-8-14-4-1-2-7-18(14)28-13-16-10-11-21-20(22-16)15-5-3-6-17(12-15)29-30(25,26)27/h1-7,10-12H,8-9,13H2,(H,23,24)(H2,25,26,27)
InChIKeyHIZVPXPVMOEMKE-UHFFFAOYSA-N
XLogP3.21
TPSA139.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 175864040
3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 118642235
ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid
CID 142004811
ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate
CID 123182715
3-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
CID 57172256
3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal
CID 175266949
2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 135322262
3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
CID 144989950
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
disodium;2-[2-[[6-[6-[[2-(carboxylatomethyl)phenoxy]methyl]-2-pyridinyl]-2-pyridinyl]methoxy]phenyl]acetate
CID 102458016
3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 58239597
ethene;3-[2-[[3-[4-[(3E)-penta-1,3-dien-3-yl]phenoxy]phenyl]methoxy]phenyl]propanoic acid
CID 144989949

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 175864078) is 3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccccc1OCc1ccnc(-c2cccc(OP(=O)(O)O)c2)n1.
What is the InChIKey of 3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is HIZVPXPVMOEMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2O7P/c23-19(24)9-8-14-4-1-2-7-18(14)28-13-16-10-11-21-20(22-16)15-5-3-6-17(12-15)29-30(25,26)27/h1-7,10-12H,8-9,13H2,(H,23,24)(H2,25,26,27).
What are the key properties of 3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 430.35 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 175864078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).