ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate

C22H29NO2 — CID 15458564

IUPACethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C=C/C=C(\C)c1ccc2c(c1)CCCN2C(C)C
InChIInChI=1S/C22H29NO2/c1-5-25-22(24)12-8-6-7-10-18(4)19-13-14-21-20(16-19)11-9-15-23(21)17(2)3/h6-8,10,12-14,16-17H,5,9,11,15H2,1-4H3/b7-6+,12-8+,18-10+
InChIKeyIJVQZZONACHDPL-PAHGCZMJSA-N
MW339.48 g/mol
LogP4.93
Rot. Bonds6

About ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate

ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate (PubChem CID 15458564) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
PubChem CID15458564
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Nameethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C=C/C=C(\C)c1ccc2c(c1)CCCN2C(C)C
InChIInChI=1S/C22H29NO2/c1-5-25-22(24)12-8-6-7-10-18(4)19-13-14-21-20(16-19)11-9-15-23(21)17(2)3/h6-8,10,12-14,16-17H,5,9,11,15H2,1-4H3/b7-6+,12-8+,18-10+
InChIKeyIJVQZZONACHDPL-PAHGCZMJSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate with MolForge

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Launch Full Analysis

Related Compounds

5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)hexa-2,4-dienal
CID 54148633
ethyl (Z)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)pent-2-enoate
CID 22091360
ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate
CID 54325239
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoate
CID 10595426
methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 54007098
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate
CID 22091391
2-amino-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)propanoic acid
CID 170880165
(E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate
CID 18466796
(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid
CID 18466671
ethyl 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate
CID 169400109
3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
CID 54052728
ethyl 2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butanoate
CID 64661866

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate (CID 15458564) is ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate is CCOC(=O)/C=C/C=C/C=C(\C)c1ccc2c(c1)CCCN2C(C)C.
What is the InChIKey of ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate?
The InChIKey is IJVQZZONACHDPL-PAHGCZMJSA-N. The full InChI is InChI=1S/C22H29NO2/c1-5-25-22(24)12-8-6-7-10-18(4)19-13-14-21-20(16-19)11-9-15-23(21)17(2)3/h6-8,10,12-14,16-17H,5,9,11,15H2,1-4H3/b7-6+,12-8+,18-10+.
What are the key properties of ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate?
ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate has a molecular weight of 339.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate is sourced from PubChem (CID 15458564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).