(3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate

C27H29NO3 — CID 67544140

IUPAC(3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate
SMILESCOc1ccc(O/C=C(C)/C(=N/c2ccc(C)c(C)c2)Oc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C27H29NO3/c1-18-13-19(2)15-26(14-18)31-27(28-23-8-7-20(3)21(4)16-23)22(5)17-30-25-11-9-24(29-6)10-12-25/h7-17H,1-6H3/b22-17+,28-27-
InChIKeyCIXSVVGWBCDOOR-IKLQQHFESA-N
MW415.53 g/mol
LogP7.02
Rot. Bonds6

About (3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate

(3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate (PubChem CID 67544140) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate
PubChem CID67544140
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate
SMILESCOc1ccc(O/C=C(C)/C(=N/c2ccc(C)c(C)c2)Oc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C27H29NO3/c1-18-13-19(2)15-26(14-18)31-27(28-23-8-7-20(3)21(4)16-23)22(5)17-30-25-11-9-24(29-6)10-12-25/h7-17H,1-6H3/b22-17+,28-27-
InChIKeyCIXSVVGWBCDOOR-IKLQQHFESA-N
XLogP7.02
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate?
The IUPAC name of (3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate (CID 67544140) is (3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate.
What is the SMILES notation for (3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate?
The canonical SMILES for (3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate is COc1ccc(O/C=C(C)/C(=N/c2ccc(C)c(C)c2)Oc2cc(C)cc(C)c2)cc1.
What is the InChIKey of (3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate?
The InChIKey is CIXSVVGWBCDOOR-IKLQQHFESA-N. The full InChI is InChI=1S/C27H29NO3/c1-18-13-19(2)15-26(14-18)31-27(28-23-8-7-20(3)21(4)16-23)22(5)17-30-25-11-9-24(29-6)10-12-25/h7-17H,1-6H3/b22-17+,28-27-.
What are the key properties of (3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate?
(3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate has a molecular weight of 415.53 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate is sourced from PubChem (CID 67544140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).