2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid

C38H36N6O12 — CID 22103272

IUPAC2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid
SMILESCCOC(=O)CCc1cc(Oc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(OC(CCC(=O)O)C(=O)O)c2[N+](=O)[O-])cc(C2NC=CCN2)c1
InChIInChI=1S/C38H36N6O12/c1-2-52-32(47)14-10-24-17-26(34-40-15-6-16-41-34)20-27(18-24)54-35-33(44(50)51)36(55-29(37(48)49)12-13-31(45)46)43-38(42-35)56-30-19-25(21-39)9-11-28(30)53-22-23-7-4-3-5-8-23/h3-9,11,15,17-20,29,34,40-41H,2,10,12-14,16,22H2,1H3,(H,45,46)(H,48,49)
InChIKeyXZHWYUQFDXHTQI-UHFFFAOYSA-N
MW768.74 g/mol
LogP5.32
Rot. Bonds19

About 2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid

2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid (PubChem CID 22103272) has the molecular formula C38H36N6O12 and a molecular weight of 768.74 g/mol. Its IUPAC name is 2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid.

Molecular Properties

Compound Name2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid
PubChem CID22103272
Molecular FormulaC38H36N6O12
Molecular Weight768.74 g/mol
Exact Mass768.24
IUPAC Name2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid
SMILESCCOC(=O)CCc1cc(Oc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(OC(CCC(=O)O)C(=O)O)c2[N+](=O)[O-])cc(C2NC=CCN2)c1
InChIInChI=1S/C38H36N6O12/c1-2-52-32(47)14-10-24-17-26(34-40-15-6-16-41-34)20-27(18-24)54-35-33(44(50)51)36(55-29(37(48)49)12-13-31(45)46)43-38(42-35)56-30-19-25(21-39)9-11-28(30)53-22-23-7-4-3-5-8-23/h3-9,11,15,17-20,29,34,40-41H,2,10,12-14,16,22H2,1H3,(H,45,46)(H,48,49)
InChIKeyXZHWYUQFDXHTQI-UHFFFAOYSA-N
XLogP5.32
TPSA254.59 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.74
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid?
The IUPAC name of 2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid (CID 22103272) is 2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid.
What is the SMILES notation for 2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid?
The canonical SMILES for 2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid is CCOC(=O)CCc1cc(Oc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(OC(CCC(=O)O)C(=O)O)c2[N+](=O)[O-])cc(C2NC=CCN2)c1.
What is the InChIKey of 2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid?
The InChIKey is XZHWYUQFDXHTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O12/c1-2-52-32(47)14-10-24-17-26(34-40-15-6-16-41-34)20-27(18-24)54-35-33(44(50)51)36(55-29(37(48)49)12-13-31(45)46)43-38(42-35)56-30-19-25(21-39)9-11-28(30)53-22-23-7-4-3-5-8-23/h3-9,11,15,17-20,29,34,40-41H,2,10,12-14,16,22H2,1H3,(H,45,46)(H,48,49).
What are the key properties of 2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid?
2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid has a molecular weight of 768.74 g/mol, XLogP of 5.32, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxypentanedioic acid is sourced from PubChem (CID 22103272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).