(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

C21H25ClFNO2 — CID 18466686

IUPAC(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
SMILESCC(/C=C/C(F)=C(/C)c1cc(Cl)c2c(c1)CCCN2C(C)C)=C\C(=O)O
InChIInChI=1S/C21H25ClFNO2/c1-13(2)24-9-5-6-16-11-17(12-18(22)21(16)24)15(4)19(23)8-7-14(3)10-20(25)26/h7-8,10-13H,5-6,9H2,1-4H3,(H,25,26)/b8-7+,14-10+,19-15+
InChIKeyXZRZMXUKWGGWIX-AHHWGTMGSA-N
MW377.89 g/mol
LogP5.79
Rot. Bonds5

About (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

(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 (PubChem CID 18466686) has the molecular formula C21H25ClFNO2 and a molecular weight of 377.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18466686
Molecular FormulaC21H25ClFNO2
Molecular Weight377.89 g/mol
Exact Mass377.16
IUPAC Name(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
SMILESCC(/C=C/C(F)=C(/C)c1cc(Cl)c2c(c1)CCCN2C(C)C)=C\C(=O)O
InChIInChI=1S/C21H25ClFNO2/c1-13(2)24-9-5-6-16-11-17(12-18(22)21(16)24)15(4)19(23)8-7-14(3)10-20(25)26/h7-8,10-13H,5-6,9H2,1-4H3,(H,25,26)/b8-7+,14-10+,19-15+
InChIKeyXZRZMXUKWGGWIX-AHHWGTMGSA-N
XLogP5.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.89
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(/C=C/C(F)=C(/C)c1cc(Cl)c2c(c1)CCCN2C(C)C)=C\C(=O)O.
What is the InChIKey of (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?
The InChIKey is XZRZMXUKWGGWIX-AHHWGTMGSA-N. The full InChI is InChI=1S/C21H25ClFNO2/c1-13(2)24-9-5-6-16-11-17(12-18(22)21(16)24)15(4)19(23)8-7-14(3)10-20(25)26/h7-8,10-13H,5-6,9H2,1-4H3,(H,25,26)/b8-7+,14-10+,19-15+.
What are the key properties of (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?
(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 has a molecular weight of 377.89 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18466686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).