(2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide

C29H32N2O3 — CID 14347358

IUPAC(2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
SMILESCOc1ccc(C(=C/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H32N2O3/c1-22(7-4-8-23-9-6-20-30-21-23)31-29(32)11-5-10-28(24-12-16-26(33-2)17-13-24)25-14-18-27(34-3)19-15-25/h5-6,9-22H,4,7-8H2,1-3H3,(H,31,32)/b11-5+/t22-/m0/s1
InChIKeyPSJXTUCCJLEFFC-PXWJQCMDSA-N
MW456.59 g/mol
LogP5.61
Rot. Bonds11

About (2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide

(2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide (PubChem CID 14347358) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
PubChem CID14347358
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
SMILESCOc1ccc(C(=C/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H32N2O3/c1-22(7-4-8-23-9-6-20-30-21-23)31-29(32)11-5-10-28(24-12-16-26(33-2)17-13-24)25-14-18-27(34-3)19-15-25/h5-6,9-22H,4,7-8H2,1-3H3,(H,31,32)/b11-5+/t22-/m0/s1
InChIKeyPSJXTUCCJLEFFC-PXWJQCMDSA-N
XLogP5.61
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
The IUPAC name of (2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide (CID 14347358) is (2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
The canonical SMILES for (2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide is COc1ccc(C(=C/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
The InChIKey is PSJXTUCCJLEFFC-PXWJQCMDSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-22(7-4-8-23-9-6-20-30-21-23)31-29(32)11-5-10-28(24-12-16-26(33-2)17-13-24)25-14-18-27(34-3)19-15-25/h5-6,9-22H,4,7-8H2,1-3H3,(H,31,32)/b11-5+/t22-/m0/s1.
What are the key properties of (2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
(2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide has a molecular weight of 456.59 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide is sourced from PubChem (CID 14347358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).