(4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide

C23H31NO2 — CID 143822895

IUPAC(4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide
SMILESC=C/C=C\C(=C)CC(=O)N(CC(C)=O)C(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H31NO2/c1-8-9-10-17(2)15-22(26)24(16-18(3)25)19(4)20-11-13-21(14-12-20)23(5,6)7/h8-14,19H,1-2,15-16H2,3-7H3/b10-9-
InChIKeyLYUQWBLGENMXTO-KTKRTIGZSA-N
MW353.51 g/mol
LogP5.15
Rot. Bonds8

About (4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide

(4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide (PubChem CID 143822895) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide.

Molecular Properties

Compound Name(4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide
PubChem CID143822895
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide
SMILESC=C/C=C\C(=C)CC(=O)N(CC(C)=O)C(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H31NO2/c1-8-9-10-17(2)15-22(26)24(16-18(3)25)19(4)20-11-13-21(14-12-20)23(5,6)7/h8-14,19H,1-2,15-16H2,3-7H3/b10-9-
InChIKeyLYUQWBLGENMXTO-KTKRTIGZSA-N
XLogP5.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide?
The IUPAC name of (4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide (CID 143822895) is (4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide.
What is the SMILES notation for (4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide?
The canonical SMILES for (4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide is C=C/C=C\C(=C)CC(=O)N(CC(C)=O)C(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide?
The InChIKey is LYUQWBLGENMXTO-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H31NO2/c1-8-9-10-17(2)15-22(26)24(16-18(3)25)19(4)20-11-13-21(14-12-20)23(5,6)7/h8-14,19H,1-2,15-16H2,3-7H3/b10-9-.
What are the key properties of (4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide?
(4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide has a molecular weight of 353.51 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide is sourced from PubChem (CID 143822895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).