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

C23H30FNO2 — CID 10595426

IUPACmethyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoate
SMILESCC/C(=C(F)/C=C/C(C)=C/C(=O)OC)c1ccc2c(c1)CCCN2C(C)C
InChIInChI=1S/C23H30FNO2/c1-6-20(21(24)11-9-17(4)14-23(26)27-5)18-10-12-22-19(15-18)8-7-13-25(22)16(2)3/h9-12,14-16H,6-8,13H2,1-5H3/b11-9+,17-14+,21-20+
InChIKeyAFDWFFUZPOCDSN-PJUIAZTCSA-N
MW371.50 g/mol
LogP5.61
Rot. Bonds6

About 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

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 (PubChem CID 10595426) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoate
PubChem CID10595426
Molecular FormulaC23H30FNO2
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Namemethyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoate
SMILESCC/C(=C(F)/C=C/C(C)=C/C(=O)OC)c1ccc2c(c1)CCCN2C(C)C
InChIInChI=1S/C23H30FNO2/c1-6-20(21(24)11-9-17(4)14-23(26)27-5)18-10-12-22-19(15-18)8-7-13-25(22)16(2)3/h9-12,14-16H,6-8,13H2,1-5H3/b11-9+,17-14+,21-20+
InChIKeyAFDWFFUZPOCDSN-PJUIAZTCSA-N
XLogP5.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.61
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 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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 (Z)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)pent-2-enoate
CID 22091360
ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 15458564
methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 54007098
ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate
CID 54325239
5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)hexa-2,4-dienal
CID 54148633
(E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate
CID 18466796
2-amino-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)propanoic acid
CID 170880165
1-propan-2-yl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 146522036
1-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-one
CID 39104414
3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
CID 54052728

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(=C(F)/C=C/C(C)=C/C(=O)OC)c1ccc2c(c1)CCCN2C(C)C.
What is the InChIKey of 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?
The InChIKey is AFDWFFUZPOCDSN-PJUIAZTCSA-N. The full InChI is InChI=1S/C23H30FNO2/c1-6-20(21(24)11-9-17(4)14-23(26)27-5)18-10-12-22-19(15-18)8-7-13-25(22)16(2)3/h9-12,14-16H,6-8,13H2,1-5H3/b11-9+,17-14+,21-20+.
What are the key properties of 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?
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 has a molecular weight of 371.50 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10595426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).