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

C31H28N2O3 — CID 14347435

IUPAC(2E)-5,5-bis(4-methoxyphenyl)-N-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide
SMILESCOc1ccc(C(=C/C=C/C(=O)Nc2ccc(Cc3cccnc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H28N2O3/c1-35-28-16-10-25(11-17-28)30(26-12-18-29(36-2)19-13-26)6-3-7-31(34)33-27-14-8-23(9-15-27)21-24-5-4-20-32-22-24/h3-20,22H,21H2,1-2H3,(H,33,34)/b7-3+
InChIKeyOGAVCNRUVWVHCY-XVNBXDOJSA-N
MW476.58 g/mol
LogP6.32
Rot. Bonds9

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

(2E)-5,5-bis(4-methoxyphenyl)-N-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide (PubChem CID 14347435) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is (2E)-5,5-bis(4-methoxyphenyl)-N-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-5,5-bis(4-methoxyphenyl)-N-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide
PubChem CID14347435
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name(2E)-5,5-bis(4-methoxyphenyl)-N-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide
SMILESCOc1ccc(C(=C/C=C/C(=O)Nc2ccc(Cc3cccnc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H28N2O3/c1-35-28-16-10-25(11-17-28)30(26-12-18-29(36-2)19-13-26)6-3-7-31(34)33-27-14-8-23(9-15-27)21-24-5-4-20-32-22-24/h3-20,22H,21H2,1-2H3,(H,33,34)/b7-3+
InChIKeyOGAVCNRUVWVHCY-XVNBXDOJSA-N
XLogP6.32
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.32
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-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of (2E)-5,5-bis(4-methoxyphenyl)-N-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide (CID 14347435) is (2E)-5,5-bis(4-methoxyphenyl)-N-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-5,5-bis(4-methoxyphenyl)-N-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for (2E)-5,5-bis(4-methoxyphenyl)-N-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide is COc1ccc(C(=C/C=C/C(=O)Nc2ccc(Cc3cccnc3)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2E)-5,5-bis(4-methoxyphenyl)-N-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide?
The InChIKey is OGAVCNRUVWVHCY-XVNBXDOJSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-35-28-16-10-25(11-17-28)30(26-12-18-29(36-2)19-13-26)6-3-7-31(34)33-27-14-8-23(9-15-27)21-24-5-4-20-32-22-24/h3-20,22H,21H2,1-2H3,(H,33,34)/b7-3+.
What are the key properties of (2E)-5,5-bis(4-methoxyphenyl)-N-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide?
(2E)-5,5-bis(4-methoxyphenyl)-N-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide has a molecular weight of 476.58 g/mol, XLogP of 6.32, 9 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-[4-(pyridin-3-ylmethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 14347435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).