(E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide

C25H29NO3 — CID 122498375

IUPAC(E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESCC(C)=CCOc1ccc(/C=C/C(=O)Nc2ccc(C)cc2)cc1OC=C(C)C
InChIInChI=1S/C25H29NO3/c1-18(2)14-15-28-23-12-8-21(16-24(23)29-17-19(3)4)9-13-25(27)26-22-10-6-20(5)7-11-22/h6-14,16-17H,15H2,1-5H3,(H,26,27)/b13-9+
InChIKeyNCLFZDZRJMREAV-UKTHLTGXSA-N
MW391.51 g/mol
LogP6.29
Rot. Bonds8

About (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide

(E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 122498375) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide
PubChem CID122498375
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESCC(C)=CCOc1ccc(/C=C/C(=O)Nc2ccc(C)cc2)cc1OC=C(C)C
InChIInChI=1S/C25H29NO3/c1-18(2)14-15-28-23-12-8-21(16-24(23)29-17-19(3)4)9-13-25(27)26-22-10-6-20(5)7-11-22/h6-14,16-17H,15H2,1-5H3,(H,26,27)/b13-9+
InChIKeyNCLFZDZRJMREAV-UKTHLTGXSA-N
XLogP6.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
CID 122500376
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977
N-(4-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732824
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
3-(4-methylphenyl)-N-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 4952517
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
(E)-N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 967235
(E)-3-(3,4-diethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1178498
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 18081064
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 46461482
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide (CID 122498375) is (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide is CC(C)=CCOc1ccc(/C=C/C(=O)Nc2ccc(C)cc2)cc1OC=C(C)C.
What is the InChIKey of (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is NCLFZDZRJMREAV-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H29NO3/c1-18(2)14-15-28-23-12-8-21(16-24(23)29-17-19(3)4)9-13-25(27)26-22-10-6-20(5)7-11-22/h6-14,16-17H,15H2,1-5H3,(H,26,27)/b13-9+.
What are the key properties of (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide?
(E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 391.51 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 122498375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).