ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate

C27H37NO5 — CID 10551738

IUPACethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate
SMILESCCOC(=O)/C(=C/c1c(C)c(OC)c(OC)c(C)c1OC)CCCCCCc1cccnc1
InChIInChI=1S/C27H37NO5/c1-7-33-27(29)22(15-11-9-8-10-13-21-14-12-16-28-18-21)17-23-19(2)25(31-5)26(32-6)20(3)24(23)30-4/h12,14,16-18H,7-11,13,15H2,1-6H3/b22-17+
InChIKeyRKZWXEWAGMTSTO-OQKWZONESA-N
MW455.60 g/mol
LogP5.86
Rot. Bonds13

About ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate

ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate (PubChem CID 10551738) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate.

Molecular Properties

Compound Nameethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate
PubChem CID10551738
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Nameethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate
SMILESCCOC(=O)/C(=C/c1c(C)c(OC)c(OC)c(C)c1OC)CCCCCCc1cccnc1
InChIInChI=1S/C27H37NO5/c1-7-33-27(29)22(15-11-9-8-10-13-21-14-12-16-28-18-21)17-23-19(2)25(31-5)26(32-6)20(3)24(23)30-4/h12,14,16-18H,7-11,13,15H2,1-6H3/b22-17+
InChIKeyRKZWXEWAGMTSTO-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)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate?
The IUPAC name of ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate (CID 10551738) is ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate.
What is the SMILES notation for ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate?
The canonical SMILES for ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate is CCOC(=O)/C(=C/c1c(C)c(OC)c(OC)c(C)c1OC)CCCCCCc1cccnc1.
What is the InChIKey of ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate?
The InChIKey is RKZWXEWAGMTSTO-OQKWZONESA-N. The full InChI is InChI=1S/C27H37NO5/c1-7-33-27(29)22(15-11-9-8-10-13-21-14-12-16-28-18-21)17-23-19(2)25(31-5)26(32-6)20(3)24(23)30-4/h12,14,16-18H,7-11,13,15H2,1-6H3/b22-17+.
What are the key properties of ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate?
ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate 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)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate is sourced from PubChem (CID 10551738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).