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

C19H23NO2 — CID 54052728

IUPAC3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
SMILESCC(C=CC=C(C)c1ccc2c(c1)CCCN2C)=CC(=O)O
InChIInChI=1S/C19H23NO2/c1-14(12-19(21)22)6-4-7-15(2)16-9-10-18-17(13-16)8-5-11-20(18)3/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3,(H,21,22)
InChIKeyLUBFFBFHORFRFP-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.06
Rot. Bonds4

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

3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid (PubChem CID 54052728) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
PubChem CID54052728
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
SMILESCC(C=CC=C(C)c1ccc2c(c1)CCCN2C)=CC(=O)O
InChIInChI=1S/C19H23NO2/c1-14(12-19(21)22)6-4-7-15(2)16-9-10-18-17(13-16)8-5-11-20(18)3/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3,(H,21,22)
InChIKeyLUBFFBFHORFRFP-UHFFFAOYSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.06
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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Launch Full Analysis

Related Compounds

methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 54007098
fluoro 1-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 142338422
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649
(E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid
CID 110447148
(E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid
CID 82543782
(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
(2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 125306901
5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)hexa-2,4-dienal
CID 54148633
7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 54056410
ethane;1-(1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 91428758
(Z)-4-imino-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)but-2-en-2-amine
CID 145090918
1-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 58575703

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid?
The IUPAC name of 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid (CID 54052728) is 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid.
What is the SMILES notation for 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid?
The canonical SMILES for 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid is CC(C=CC=C(C)c1ccc2c(c1)CCCN2C)=CC(=O)O.
What is the InChIKey of 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid?
The InChIKey is LUBFFBFHORFRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-14(12-19(21)22)6-4-7-15(2)16-9-10-18-17(13-16)8-5-11-20(18)3/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3,(H,21,22).
What are the key properties of 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid?
3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid has a molecular weight of 297.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 54052728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).