ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate

C25H25NO5 — CID 56969740

IUPACethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2C)cc1OC
InChIInChI=1S/C25H25NO5/c1-5-30-24(28)15-31-22-13-11-18(14-23(22)29-4)10-12-21(27)25-16(2)19-8-6-7-9-20(19)26-17(25)3/h6-14H,5,15H2,1-4H3/b12-10+
InChIKeyKBNSMIQVTIPVII-ZRDIBKRKSA-N
MW419.48 g/mol
LogP4.70
Rot. Bonds8

About ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate (PubChem CID 56969740) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
PubChem CID56969740
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Nameethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2C)cc1OC
InChIInChI=1S/C25H25NO5/c1-5-30-24(28)15-31-22-13-11-18(14-23(22)29-4)10-12-21(27)25-16(2)19-8-6-7-9-20(19)26-17(25)3/h6-14H,5,15H2,1-4H3/b12-10+
InChIKeyKBNSMIQVTIPVII-ZRDIBKRKSA-N
XLogP4.70
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate (CID 56969740) is ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2C)cc1OC.
What is the InChIKey of ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
The InChIKey is KBNSMIQVTIPVII-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H25NO5/c1-5-30-24(28)15-31-22-13-11-18(14-23(22)29-4)10-12-21(27)25-16(2)19-8-6-7-9-20(19)26-17(25)3/h6-14H,5,15H2,1-4H3/b12-10+.
What are the key properties of ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate has a molecular weight of 419.48 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 56969740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).