(E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid

C21H17N3O6 — CID 139596667

IUPAC(E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2C(N)=O)ncn1
InChIInChI=1S/C21H17N3O6/c1-28-11-15(21(26)27)13-6-2-4-8-16(13)29-18-10-19(24-12-23-18)30-17-9-5-3-7-14(17)20(22)25/h2-12H,1H3,(H2,22,25)(H,26,27)/b15-11+
InChIKeyPRXZOABWHBODES-RVDMUPIBSA-N
MW407.38 g/mol
LogP3.23
Rot. Bonds8

About (E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid (PubChem CID 139596667) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is (E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid
PubChem CID139596667
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name(E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2C(N)=O)ncn1
InChIInChI=1S/C21H17N3O6/c1-28-11-15(21(26)27)13-6-2-4-8-16(13)29-18-10-19(24-12-23-18)30-17-9-5-3-7-14(17)20(22)25/h2-12H,1H3,(H2,22,25)(H,26,27)/b15-11+
InChIKeyPRXZOABWHBODES-RVDMUPIBSA-N
XLogP3.23
TPSA133.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid (CID 139596667) is (E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2C(N)=O)ncn1.
What is the InChIKey of (E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is PRXZOABWHBODES-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-28-11-15(21(26)27)13-6-2-4-8-16(13)29-18-10-19(24-12-23-18)30-17-9-5-3-7-14(17)20(22)25/h2-12H,1H3,(H2,22,25)(H,26,27)/b15-11+.
What are the key properties of (E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 407.38 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[6-(2-carbamoylphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 139596667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).