[3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate

C30H29NO3 — CID 144866795

IUPAC[3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate
SMILESC=C/C=C(\C=C)C(=O)N(C)C(CC(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO3/c1-4-15-23(5-2)29(32)31(3)27(24-16-9-6-10-17-24)22-28(25-18-11-7-12-19-25)34-30(33)26-20-13-8-14-21-26/h4-21,27-28H,1-2,22H2,3H3/b23-15+
InChIKeyRMZKXRDNOGMZKF-HZHRSRAPSA-N
MW451.57 g/mol
LogP6.47
Rot. Bonds10

About [3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate

[3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate (PubChem CID 144866795) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is [3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate.

Molecular Properties

Compound Name[3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate
PubChem CID144866795
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name[3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate
SMILESC=C/C=C(\C=C)C(=O)N(C)C(CC(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO3/c1-4-15-23(5-2)29(32)31(3)27(24-16-9-6-10-17-24)22-28(25-18-11-7-12-19-25)34-30(33)26-20-13-8-14-21-26/h4-21,27-28H,1-2,22H2,3H3/b23-15+
InChIKeyRMZKXRDNOGMZKF-HZHRSRAPSA-N
XLogP6.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate?
The IUPAC name of [3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate (CID 144866795) is [3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate.
What is the SMILES notation for [3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate?
The canonical SMILES for [3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate is C=C/C=C(\C=C)C(=O)N(C)C(CC(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate?
The InChIKey is RMZKXRDNOGMZKF-HZHRSRAPSA-N. The full InChI is InChI=1S/C30H29NO3/c1-4-15-23(5-2)29(32)31(3)27(24-16-9-6-10-17-24)22-28(25-18-11-7-12-19-25)34-30(33)26-20-13-8-14-21-26/h4-21,27-28H,1-2,22H2,3H3/b23-15+.
What are the key properties of [3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate?
[3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate has a molecular weight of 451.57 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2E)-2-ethenylpenta-2,4-dienoyl]-methylamino]-1,3-diphenylpropyl] benzoate is sourced from PubChem (CID 144866795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).