(2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide

C27H28N2O4 — CID 14547300

IUPAC(2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide
SMILESCOc1ccc(C(=C/C=C/C(=O)NCCOCc2cccnc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28N2O4/c1-31-24-12-8-22(9-13-24)26(23-10-14-25(32-2)15-11-23)6-3-7-27(30)29-17-18-33-20-21-5-4-16-28-19-21/h3-16,19H,17-18,20H2,1-2H3,(H,29,30)/b7-3+
InChIKeyBXIYWFGTRWBYOM-XVNBXDOJSA-N
MW444.53 g/mol
LogP4.42
Rot. Bonds11

About (2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide

(2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide (PubChem CID 14547300) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide
PubChem CID14547300
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide
SMILESCOc1ccc(C(=C/C=C/C(=O)NCCOCc2cccnc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28N2O4/c1-31-24-12-8-22(9-13-24)26(23-10-14-25(32-2)15-11-23)6-3-7-27(30)29-17-18-33-20-21-5-4-16-28-19-21/h3-16,19H,17-18,20H2,1-2H3,(H,29,30)/b7-3+
InChIKeyBXIYWFGTRWBYOM-XVNBXDOJSA-N
XLogP4.42
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide?
The IUPAC name of (2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide (CID 14547300) is (2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide?
The canonical SMILES for (2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide is COc1ccc(C(=C/C=C/C(=O)NCCOCc2cccnc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide?
The InChIKey is BXIYWFGTRWBYOM-XVNBXDOJSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-31-24-12-8-22(9-13-24)26(23-10-14-25(32-2)15-11-23)6-3-7-27(30)29-17-18-33-20-21-5-4-16-28-19-21/h3-16,19H,17-18,20H2,1-2H3,(H,29,30)/b7-3+.
What are the key properties of (2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide?
(2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide has a molecular weight of 444.53 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide is sourced from PubChem (CID 14547300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).