(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid

C22H28FNO2 — CID 10360989

IUPAC(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid
SMILESCC/C(=C(F)/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)CCCN2C(C)C
InChIInChI=1S/C22H28FNO2/c1-5-19(20(23)10-8-16(4)13-22(25)26)17-9-11-21-18(14-17)7-6-12-24(21)15(2)3/h8-11,13-15H,5-7,12H2,1-4H3,(H,25,26)/b10-8+,16-13+,20-19+
InChIKeyJKDCFKHUINGQAP-XLGPOJBNSA-N
MW357.47 g/mol
LogP5.53
Rot. Bonds6

About (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid

(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid (PubChem CID 10360989) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid
PubChem CID10360989
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid
SMILESCC/C(=C(F)/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)CCCN2C(C)C
InChIInChI=1S/C22H28FNO2/c1-5-19(20(23)10-8-16(4)13-22(25)26)17-9-11-21-18(14-17)7-6-12-24(21)15(2)3/h8-11,13-15H,5-7,12H2,1-4H3,(H,25,26)/b10-8+,16-13+,20-19+
InChIKeyJKDCFKHUINGQAP-XLGPOJBNSA-N
XLogP5.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.53
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)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid (CID 10360989) is (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid is CC/C(=C(F)/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)CCCN2C(C)C.
What is the InChIKey of (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid?
The InChIKey is JKDCFKHUINGQAP-XLGPOJBNSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-5-19(20(23)10-8-16(4)13-22(25)26)17-9-11-21-18(14-17)7-6-12-24(21)15(2)3/h8-11,13-15H,5-7,12H2,1-4H3,(H,25,26)/b10-8+,16-13+,20-19+.
What are the key properties of (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid?
(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid has a molecular weight of 357.47 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoic acid is sourced from PubChem (CID 10360989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).