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

C21H27NO2 — CID 10687534

IUPAC(2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1ccc2c(c1)CCCN2C(C)C)=C\C(=O)O
InChIInChI=1S/C21H27NO2/c1-15(2)22-12-6-9-19-14-18(10-11-20(19)22)17(4)8-5-7-16(3)13-21(23)24/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,24)/b7-5+,16-13+,17-8+
InChIKeyDWQUMLRPAPSXIM-OTLMWCFISA-N
MW325.45 g/mol
LogP4.84
Rot. Bonds5

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

(2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid (PubChem CID 10687534) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
PubChem CID10687534
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1ccc2c(c1)CCCN2C(C)C)=C\C(=O)O
InChIInChI=1S/C21H27NO2/c1-15(2)22-12-6-9-19-14-18(10-11-20(19)22)17(4)8-5-7-16(3)13-21(23)24/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,24)/b7-5+,16-13+,17-8+
InChIKeyDWQUMLRPAPSXIM-OTLMWCFISA-N
XLogP4.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.84
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)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid (CID 10687534) is (2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid is CC(/C=C/C=C(\C)c1ccc2c(c1)CCCN2C(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid?
The InChIKey is DWQUMLRPAPSXIM-OTLMWCFISA-N. The full InChI is InChI=1S/C21H27NO2/c1-15(2)22-12-6-9-19-14-18(10-11-20(19)22)17(4)8-5-7-16(3)13-21(23)24/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,24)/b7-5+,16-13+,17-8+.
What are the key properties of (2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid?
(2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid has a molecular weight of 325.45 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 10687534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).