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

C27H29NO3 — CID 67545260

IUPAC(3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate
SMILESCCc1cccc(OC(=N\c2ccc(C)c(C)c2)/C(C)=C/Oc2ccccc2OC)c1
InChIInChI=1S/C27H29NO3/c1-6-22-10-9-11-24(17-22)31-27(28-23-15-14-19(2)20(3)16-23)21(4)18-30-26-13-8-7-12-25(26)29-5/h7-18H,6H2,1-5H3/b21-18+,28-27-
InChIKeyRXRAFNYFBCUGCD-XKLDQDIESA-N
MW415.53 g/mol
LogP6.97
Rot. Bonds7

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

(3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate (PubChem CID 67545260) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate.

Molecular Properties

Compound Name(3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate
PubChem CID67545260
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate
SMILESCCc1cccc(OC(=N\c2ccc(C)c(C)c2)/C(C)=C/Oc2ccccc2OC)c1
InChIInChI=1S/C27H29NO3/c1-6-22-10-9-11-24(17-22)31-27(28-23-15-14-19(2)20(3)16-23)21(4)18-30-26-13-8-7-12-25(26)29-5/h7-18H,6H2,1-5H3/b21-18+,28-27-
InChIKeyRXRAFNYFBCUGCD-XKLDQDIESA-N
XLogP6.97
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.97
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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Related Compounds

(3-methylphenyl) 3-(2-methoxyphenoxy)-N-(4-methoxyphenyl)-2-methylprop-2-enimidate
CID 59498355
(3-methoxyphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidate
CID 67542380
(3-ethylphenyl) 2-methyl-3-(4-methylphenoxy)-N-phenylprop-2-enimidate
CID 59498391
(3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate
CID 67544140
(2-methoxyphenyl) (E)-2-methyl-3-(4-methylphenoxy)-N-phenylprop-2-enimidate
CID 67544611
phenyl (E)-3-(4-methoxyphenoxy)-N-(4-methoxyphenyl)-2-methylprop-2-enimidate
CID 67544048
phenyl (E)-2-methyl-3-phenoxy-N-phenylprop-2-enimidate
CID 59498395
(3-fluorophenyl) (E)-2-methyl-3-phenoxy-N-phenylprop-2-enimidate
CID 59498375
phenyl N-(3,4-dimethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate
CID 67543204
(3-fluorophenyl) (E)-2-methyl-3-(4-methylphenoxy)-N-phenylprop-2-enimidate
CID 67543944
(E)-3-(3-ethylphenoxy)-2-methylprop-2-enoic acid
CID 59498472
[3-(trifluoromethyl)phenyl] 2-methyl-3-phenoxy-N-phenylprop-2-enimidate
CID 67545800

Frequently Asked Questions

What is the IUPAC name of (3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate?
The IUPAC name of (3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate (CID 67545260) is (3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate.
What is the SMILES notation for (3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate?
The canonical SMILES for (3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate is CCc1cccc(OC(=N\c2ccc(C)c(C)c2)/C(C)=C/Oc2ccccc2OC)c1.
What is the InChIKey of (3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate?
The InChIKey is RXRAFNYFBCUGCD-XKLDQDIESA-N. The full InChI is InChI=1S/C27H29NO3/c1-6-22-10-9-11-24(17-22)31-27(28-23-15-14-19(2)20(3)16-23)21(4)18-30-26-13-8-7-12-25(26)29-5/h7-18H,6H2,1-5H3/b21-18+,28-27-.
What are the key properties of (3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate?
(3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate has a molecular weight of 415.53 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(2-methoxyphenoxy)-2-methylprop-2-enimidate is sourced from PubChem (CID 67545260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).