(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid

C20H16ClN3O5 — CID 172837842

IUPAC(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1cccc(C)c1Oc1cc(Oc2cccnc2Cl)ncn1
InChIInChI=1S/C20H16ClN3O5/c1-12-5-3-6-13(14(10-27-2)20(25)26)18(12)29-17-9-16(23-11-24-17)28-15-7-4-8-22-19(15)21/h3-11H,1-2H3,(H,25,26)/b14-10+
InChIKeyWJXZJFDXIMIMQK-GXDHUFHOSA-N
MW413.82 g/mol
LogP4.49
Rot. Bonds7

About (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid (PubChem CID 172837842) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid
PubChem CID172837842
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC Name(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1cccc(C)c1Oc1cc(Oc2cccnc2Cl)ncn1
InChIInChI=1S/C20H16ClN3O5/c1-12-5-3-6-13(14(10-27-2)20(25)26)18(12)29-17-9-16(23-11-24-17)28-15-7-4-8-22-19(15)21/h3-11H,1-2H3,(H,25,26)/b14-10+
InChIKeyWJXZJFDXIMIMQK-GXDHUFHOSA-N
XLogP4.49
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid (CID 172837842) is (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1cccc(C)c1Oc1cc(Oc2cccnc2Cl)ncn1.
What is the InChIKey of (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is WJXZJFDXIMIMQK-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c1-12-5-3-6-13(14(10-27-2)20(25)26)18(12)29-17-9-16(23-11-24-17)28-15-7-4-8-22-19(15)21/h3-11H,1-2H3,(H,25,26)/b14-10+.
What are the key properties of (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 413.82 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 172837842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).