(E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid

C15H11Cl2N3O3 — CID 170873691

IUPAC(E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid
SMILESCc1cc(Cl)nc(/N=C/C(C(=O)O)=C(\O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11Cl2N3O3/c1-8-6-12(17)20-15(19-8)18-7-11(14(22)23)13(21)9-2-4-10(16)5-3-9/h2-7,21H,1H3,(H,22,23)/b13-11+,18-7+
InChIKeyLEJNVRXJLIQAOJ-NXEYJXPOSA-N
MW352.18 g/mol
LogP3.85
Rot. Bonds4

About (E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid

(E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid (PubChem CID 170873691) has the molecular formula C15H11Cl2N3O3 and a molecular weight of 352.18 g/mol. Its IUPAC name is (E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid
PubChem CID170873691
Molecular FormulaC15H11Cl2N3O3
Molecular Weight352.18 g/mol
Exact Mass351.02
IUPAC Name(E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid
SMILESCc1cc(Cl)nc(/N=C/C(C(=O)O)=C(\O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11Cl2N3O3/c1-8-6-12(17)20-15(19-8)18-7-11(14(22)23)13(21)9-2-4-10(16)5-3-9/h2-7,21H,1H3,(H,22,23)/b13-11+,18-7+
InChIKeyLEJNVRXJLIQAOJ-NXEYJXPOSA-N
XLogP3.85
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid?
The IUPAC name of (E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid (CID 170873691) is (E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid is Cc1cc(Cl)nc(/N=C/C(C(=O)O)=C(\O)c2ccc(Cl)cc2)n1.
What is the InChIKey of (E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid?
The InChIKey is LEJNVRXJLIQAOJ-NXEYJXPOSA-N. The full InChI is InChI=1S/C15H11Cl2N3O3/c1-8-6-12(17)20-15(19-8)18-7-11(14(22)23)13(21)9-2-4-10(16)5-3-9/h2-7,21H,1H3,(H,22,23)/b13-11+,18-7+.
What are the key properties of (E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid?
(E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid has a molecular weight of 352.18 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid is sourced from PubChem (CID 170873691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).