(6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate

C23H23ClN2O2 — CID 20571401

IUPAC(6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate
SMILES[H]/N=C(\OCc1cccc(Oc2ccccc2)n1)C(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C23H23ClN2O2/c1-16(2)22(17-11-13-18(24)14-12-17)23(25)27-15-19-7-6-10-21(26-19)28-20-8-4-3-5-9-20/h3-14,16,22,25H,15H2,1-2H3/b25-23-
InChIKeyGHABPBSOVSMZSK-BZZOAKBMSA-N
MW394.90 g/mol
LogP6.46
Rot. Bonds7

About (6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate

(6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate (PubChem CID 20571401) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is (6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate.

Molecular Properties

Compound Name(6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate
PubChem CID20571401
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name(6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate
SMILES[H]/N=C(\OCc1cccc(Oc2ccccc2)n1)C(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C23H23ClN2O2/c1-16(2)22(17-11-13-18(24)14-12-17)23(25)27-15-19-7-6-10-21(26-19)28-20-8-4-3-5-9-20/h3-14,16,22,25H,15H2,1-2H3/b25-23-
InChIKeyGHABPBSOVSMZSK-BZZOAKBMSA-N
XLogP6.46
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate?
The IUPAC name of (6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate (CID 20571401) is (6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate.
What is the SMILES notation for (6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate?
The canonical SMILES for (6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate is [H]/N=C(\OCc1cccc(Oc2ccccc2)n1)C(c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of (6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate?
The InChIKey is GHABPBSOVSMZSK-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c1-16(2)22(17-11-13-18(24)14-12-17)23(25)27-15-19-7-6-10-21(26-19)28-20-8-4-3-5-9-20/h3-14,16,22,25H,15H2,1-2H3/b25-23-.
What are the key properties of (6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate?
(6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate has a molecular weight of 394.90 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate is sourced from PubChem (CID 20571401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).