(3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate

C25H25NO2 — CID 67545817

IUPAC(3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate
SMILESCCC(=C\Oc1ccc(C)cc1)/C(=N\c1ccccc1)Oc1cccc(C)c1
InChIInChI=1S/C25H25NO2/c1-4-21(18-27-23-15-13-19(2)14-16-23)25(26-22-10-6-5-7-11-22)28-24-12-8-9-20(3)17-24/h5-18H,4H2,1-3H3/b21-18+,26-25+
InChIKeyFUCDPBKJEZSFHJ-VRTMYPQOSA-N
MW371.48 g/mol
LogP6.79
Rot. Bonds6

About (3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate

(3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate (PubChem CID 67545817) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate.

Molecular Properties

Compound Name(3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate
PubChem CID67545817
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name(3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate
SMILESCCC(=C\Oc1ccc(C)cc1)/C(=N\c1ccccc1)Oc1cccc(C)c1
InChIInChI=1S/C25H25NO2/c1-4-21(18-27-23-15-13-19(2)14-16-23)25(26-22-10-6-5-7-11-22)28-24-12-8-9-20(3)17-24/h5-18H,4H2,1-3H3/b21-18+,26-25+
InChIKeyFUCDPBKJEZSFHJ-VRTMYPQOSA-N
XLogP6.79
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate?
The IUPAC name of (3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate (CID 67545817) is (3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate.
What is the SMILES notation for (3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate?
The canonical SMILES for (3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate is CCC(=C\Oc1ccc(C)cc1)/C(=N\c1ccccc1)Oc1cccc(C)c1.
What is the InChIKey of (3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate?
The InChIKey is FUCDPBKJEZSFHJ-VRTMYPQOSA-N. The full InChI is InChI=1S/C25H25NO2/c1-4-21(18-27-23-15-13-19(2)14-16-23)25(26-22-10-6-5-7-11-22)28-24-12-8-9-20(3)17-24/h5-18H,4H2,1-3H3/b21-18+,26-25+.
What are the key properties of (3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate?
(3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate has a molecular weight of 371.48 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) (2E)-2-[(4-methylphenoxy)methylidene]-N-phenylbutanimidate is sourced from PubChem (CID 67545817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).