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

C30H34N2O5 — CID 14347339

IUPAC(2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
SMILESCOc1ccc(C(=C/C=C/C(=O)NCCCCc2cccnc2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C30H34N2O5/c1-34-26-15-13-23(19-28(26)36-3)25(24-14-16-27(35-2)29(20-24)37-4)11-7-12-30(33)32-18-6-5-9-22-10-8-17-31-21-22/h7-8,10-17,19-21H,5-6,9,18H2,1-4H3,(H,32,33)/b12-7+
InChIKeyVBBVMIIFYQXDCP-KPKJPENVSA-N
MW502.61 g/mol
LogP5.24
Rot. Bonds13

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

(2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide (PubChem CID 14347339) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is (2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
PubChem CID14347339
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name(2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
SMILESCOc1ccc(C(=C/C=C/C(=O)NCCCCc2cccnc2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C30H34N2O5/c1-34-26-15-13-23(19-28(26)36-3)25(24-14-16-27(35-2)29(20-24)37-4)11-7-12-30(33)32-18-6-5-9-22-10-8-17-31-21-22/h7-8,10-17,19-21H,5-6,9,18H2,1-4H3,(H,32,33)/b12-7+
InChIKeyVBBVMIIFYQXDCP-KPKJPENVSA-N
XLogP5.24
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
The IUPAC name of (2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide (CID 14347339) is (2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide.
What is the SMILES notation for (2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
The canonical SMILES for (2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide is COc1ccc(C(=C/C=C/C(=O)NCCCCc2cccnc2)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
The InChIKey is VBBVMIIFYQXDCP-KPKJPENVSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-34-26-15-13-23(19-28(26)36-3)25(24-14-16-27(35-2)29(20-24)37-4)11-7-12-30(33)32-18-6-5-9-22-10-8-17-31-21-22/h7-8,10-17,19-21H,5-6,9,18H2,1-4H3,(H,32,33)/b12-7+.
What are the key properties of (2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
(2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide has a molecular weight of 502.61 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide is sourced from PubChem (CID 14347339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).