ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate

C27H37NO5 — CID 10575741

IUPACethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate
SMILESCCCCOc1c(C)c(OC)c(C)c(/C=C(\CCCc2cccnc2)C(=O)OCC)c1OC
InChIInChI=1S/C27H37NO5/c1-7-9-16-33-25-20(4)24(30-5)19(3)23(26(25)31-6)17-22(27(29)32-8-2)14-10-12-21-13-11-15-28-18-21/h11,13,15,17-18H,7-10,12,14,16H2,1-6H3/b22-17+
InChIKeyJMWICCINIBAVIJ-OQKWZONESA-N
MW455.60 g/mol
LogP5.86
Rot. Bonds13

About ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate

ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate (PubChem CID 10575741) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate
PubChem CID10575741
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Nameethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate
SMILESCCCCOc1c(C)c(OC)c(C)c(/C=C(\CCCc2cccnc2)C(=O)OCC)c1OC
InChIInChI=1S/C27H37NO5/c1-7-9-16-33-25-20(4)24(30-5)19(3)23(26(25)31-6)17-22(27(29)32-8-2)14-10-12-21-13-11-15-28-18-21/h11,13,15,17-18H,7-10,12,14,16H2,1-6H3/b22-17+
InChIKeyJMWICCINIBAVIJ-OQKWZONESA-N
XLogP5.86
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.86
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate?
The IUPAC name of ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate (CID 10575741) is ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate.
What is the SMILES notation for ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate?
The canonical SMILES for ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate is CCCCOc1c(C)c(OC)c(C)c(/C=C(\CCCc2cccnc2)C(=O)OCC)c1OC.
What is the InChIKey of ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate?
The InChIKey is JMWICCINIBAVIJ-OQKWZONESA-N. The full InChI is InChI=1S/C27H37NO5/c1-7-9-16-33-25-20(4)24(30-5)19(3)23(26(25)31-6)17-22(27(29)32-8-2)14-10-12-21-13-11-15-28-18-21/h11,13,15,17-18H,7-10,12,14,16H2,1-6H3/b22-17+.
What are the key properties of ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate?
ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate has a molecular weight of 455.60 g/mol, XLogP of 5.86, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3-butoxy-2,5-dimethoxy-4,6-dimethylphenyl)methylidene]-5-pyridin-3-ylpentanoate is sourced from PubChem (CID 10575741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).