(2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide

C28H30N2O3 — CID 14347334

IUPAC(2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
SMILESCOc1cccc(C(=C/C=C/C(=O)NCCCCc2cccnc2)c2cccc(OC)c2)c1
InChIInChI=1S/C28H30N2O3/c1-32-25-13-5-11-23(19-25)27(24-12-6-14-26(20-24)33-2)15-7-16-28(31)30-18-4-3-9-22-10-8-17-29-21-22/h5-8,10-17,19-21H,3-4,9,18H2,1-2H3,(H,30,31)/b16-7+
InChIKeyYGABXJKFEIODKZ-FRKPEAEDSA-N
MW442.56 g/mol
LogP5.23
Rot. Bonds11

About (2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide

(2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide (PubChem CID 14347334) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
PubChem CID14347334
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
SMILESCOc1cccc(C(=C/C=C/C(=O)NCCCCc2cccnc2)c2cccc(OC)c2)c1
InChIInChI=1S/C28H30N2O3/c1-32-25-13-5-11-23(19-25)27(24-12-6-14-26(20-24)33-2)15-7-16-28(31)30-18-4-3-9-22-10-8-17-29-21-22/h5-8,10-17,19-21H,3-4,9,18H2,1-2H3,(H,30,31)/b16-7+
InChIKeyYGABXJKFEIODKZ-FRKPEAEDSA-N
XLogP5.23
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
The IUPAC name of (2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide (CID 14347334) is (2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide.
What is the SMILES notation for (2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
The canonical SMILES for (2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide is COc1cccc(C(=C/C=C/C(=O)NCCCCc2cccnc2)c2cccc(OC)c2)c1.
What is the InChIKey of (2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
The InChIKey is YGABXJKFEIODKZ-FRKPEAEDSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-32-25-13-5-11-23(19-25)27(24-12-6-14-26(20-24)33-2)15-7-16-28(31)30-18-4-3-9-22-10-8-17-29-21-22/h5-8,10-17,19-21H,3-4,9,18H2,1-2H3,(H,30,31)/b16-7+.
What are the key properties of (2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
(2E)-5,5-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide has a molecular weight of 442.56 g/mol, XLogP of 5.23, 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(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide is sourced from PubChem (CID 14347334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).