3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid

C21H23NO2 — CID 143087225

IUPAC3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
SMILESC=C1c2cc(C(=O)O)ccc2NC(c2ccccc2)C1CCCC
InChIInChI=1S/C21H23NO2/c1-3-4-10-17-14(2)18-13-16(21(23)24)11-12-19(18)22-20(17)15-8-6-5-7-9-15/h5-9,11-13,17,20,22H,2-4,10H2,1H3,(H,23,24)
InChIKeyNLSPEJWFXABEHU-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.37
Rot. Bonds5

About 3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid

3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 143087225) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID143087225
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
SMILESC=C1c2cc(C(=O)O)ccc2NC(c2ccccc2)C1CCCC
InChIInChI=1S/C21H23NO2/c1-3-4-10-17-14(2)18-13-16(21(23)24)11-12-19(18)22-20(17)15-8-6-5-7-9-15/h5-9,11-13,17,20,22H,2-4,10H2,1H3,(H,23,24)
InChIKeyNLSPEJWFXABEHU-UHFFFAOYSA-N
XLogP5.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2,3-diphenyl-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
CID 99987374
4-butyl-3-methylidene-5-phenyloxolan-2-one
CID 15646352
3-butyl-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 141481871
(2S)-2-pentadecyl-2,3-dihydro-1H-indole-5-carboxylic acid
CID 70487224
(2S)-2-decyl-2,3-dihydro-1H-indole-6-carboxylic acid
CID 70486702
(2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 143070033
(2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid
CID 24839530
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 92878438
(3S,4S)-3-ethyl-4-phenylazetidin-2-one
CID 7056749
benzoic acid;1-pentoxypentane
CID 70815519
3-butyl-2,6-diphenylpiperidin-4-one
CID 13185090

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid (CID 143087225) is 3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid is C=C1c2cc(C(=O)O)ccc2NC(c2ccccc2)C1CCCC.
What is the InChIKey of 3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is NLSPEJWFXABEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-3-4-10-17-14(2)18-13-16(21(23)24)11-12-19(18)22-20(17)15-8-6-5-7-9-15/h5-9,11-13,17,20,22H,2-4,10H2,1H3,(H,23,24).
What are the key properties of 3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methylidene-2-phenyl-2,3-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 143087225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).