(Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine

C22H20ClN3O4 — CID 88512667

IUPAC(Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine
SMILESCOc1cc(OC)nc(Oc2ccccc2/C=N\OC/C=C/c2cccc(Cl)c2)n1
InChIInChI=1S/C22H20ClN3O4/c1-27-20-14-21(28-2)26-22(25-20)30-19-11-4-3-9-17(19)15-24-29-12-6-8-16-7-5-10-18(23)13-16/h3-11,13-15H,12H2,1-2H3/b8-6+,24-15-
InChIKeyRMJDNRAFTGJCBY-YJMBSUGWSA-N
MW425.87 g/mol
LogP5.00
Rot. Bonds9

About (Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine

(Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine (PubChem CID 88512667) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is (Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine.

Molecular Properties

Compound Name(Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine
PubChem CID88512667
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name(Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine
SMILESCOc1cc(OC)nc(Oc2ccccc2/C=N\OC/C=C/c2cccc(Cl)c2)n1
InChIInChI=1S/C22H20ClN3O4/c1-27-20-14-21(28-2)26-22(25-20)30-19-11-4-3-9-17(19)15-24-29-12-6-8-16-7-5-10-18(23)13-16/h3-11,13-15H,12H2,1-2H3/b8-6+,24-15-
InChIKeyRMJDNRAFTGJCBY-YJMBSUGWSA-N
XLogP5.00
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine?
The IUPAC name of (Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine (CID 88512667) is (Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine.
What is the SMILES notation for (Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine?
The canonical SMILES for (Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine is COc1cc(OC)nc(Oc2ccccc2/C=N\OC/C=C/c2cccc(Cl)c2)n1.
What is the InChIKey of (Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine?
The InChIKey is RMJDNRAFTGJCBY-YJMBSUGWSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-27-20-14-21(28-2)26-22(25-20)30-19-11-4-3-9-17(19)15-24-29-12-6-8-16-7-5-10-18(23)13-16/h3-11,13-15H,12H2,1-2H3/b8-6+,24-15-.
What are the key properties of (Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine?
(Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine has a molecular weight of 425.87 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-3-(3-chlorophenyl)prop-2-enoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine is sourced from PubChem (CID 88512667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).