methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate

C22H27ClFNO2 — CID 22091405

IUPACmethyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(/C)c1cc(Cl)c2c(c1)CCCN2C(C)C
InChIInChI=1S/C22H27ClFNO2/c1-14(2)25-10-6-7-17-12-18(13-19(23)22(17)25)16(4)20(24)9-8-15(3)11-21(26)27-5/h8-9,11-14H,6-7,10H2,1-5H3/b9-8+,15-11+,20-16+
InChIKeyMPQVJMIHYBJTKJ-BGTXOFIISA-N
MW391.91 g/mol
LogP5.88
Rot. Bonds5

About methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate

methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate (PubChem CID 22091405) has the molecular formula C22H27ClFNO2 and a molecular weight of 391.91 g/mol. Its IUPAC name is methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
PubChem CID22091405
Molecular FormulaC22H27ClFNO2
Molecular Weight391.91 g/mol
Exact Mass391.17
IUPAC Namemethyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(/C)c1cc(Cl)c2c(c1)CCCN2C(C)C
InChIInChI=1S/C22H27ClFNO2/c1-14(2)25-10-6-7-17-12-18(13-19(23)22(17)25)16(4)20(24)9-8-15(3)11-21(26)27-5/h8-9,11-14H,6-7,10H2,1-5H3/b9-8+,15-11+,20-16+
InChIKeyMPQVJMIHYBJTKJ-BGTXOFIISA-N
XLogP5.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.91
LogP ≤ 55.88
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)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-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-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 10689697
ethyl (E)-3-[1-(1-methylethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-2-fluoro-2-butenoate
CID 10852120
methyl (2E,4E,6Z)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 15491157
(2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
CID 18466686
(E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid
CID 18466824
(2E,4E,6E)-7-(2-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
CID 21702194
ethyl (E)-2-fluoro-3-(2-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
CID 22091344
ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
CID 22091346
ethyl (E)-2-fluoro-3-(4-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
CID 22091347
ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate
CID 22091370
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(2-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 22091384
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 22091387

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate (CID 22091405) is methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate is COC(=O)/C=C(C)/C=C/C(F)=C(/C)c1cc(Cl)c2c(c1)CCCN2C(C)C.
What is the InChIKey of methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate?
The InChIKey is MPQVJMIHYBJTKJ-BGTXOFIISA-N. The full InChI is InChI=1S/C22H27ClFNO2/c1-14(2)25-10-6-7-17-12-18(13-19(23)22(17)25)16(4)20(24)9-8-15(3)11-21(26)27-5/h8-9,11-14H,6-7,10H2,1-5H3/b9-8+,15-11+,20-16+.
What are the key properties of methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate?
methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate has a molecular weight of 391.91 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-7-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate is sourced from PubChem (CID 22091405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).