3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate

C27H32NO3- — CID 91929216

IUPAC3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate
SMILESCCCCCCCCC(O)c1ccc2ccc(CCc3cccc(C(=O)[O-])c3)nc2c1
InChIInChI=1S/C27H33NO3/c1-2-3-4-5-6-7-11-26(29)22-14-13-21-15-17-24(28-25(21)19-22)16-12-20-9-8-10-23(18-20)27(30)31/h8-10,13-15,17-19,26,29H,2-7,11-12,16H2,1H3,(H,30,31)/p-1
InChIKeyRCRMFVPQIWPMAL-UHFFFAOYSA-M
MW418.56 g/mol
LogP5.17
Rot. Bonds12

About 3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate

3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate (PubChem CID 91929216) has the molecular formula C27H32NO3- and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate.

Molecular Properties

Compound Name3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate
PubChem CID91929216
Molecular FormulaC27H32NO3-
Molecular Weight418.56 g/mol
Exact Mass418.24
IUPAC Name3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate
SMILESCCCCCCCCC(O)c1ccc2ccc(CCc3cccc(C(=O)[O-])c3)nc2c1
InChIInChI=1S/C27H33NO3/c1-2-3-4-5-6-7-11-26(29)22-14-13-21-15-17-24(28-25(21)19-22)16-12-20-9-8-10-23(18-20)27(30)31/h8-10,13-15,17-19,26,29H,2-7,11-12,16H2,1H3,(H,30,31)/p-1
InChIKeyRCRMFVPQIWPMAL-UHFFFAOYSA-M
XLogP5.17
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-octylbenzoate
CID 140615261
7-(1-hydroxynonyl)quinoline-2-carboxylic acid
CID 54296582
sodium 3-pentylbenzoate
CID 169082106
(1S)-1-quinolin-7-ylnonan-1-ol
CID 15658090
lithium 3-butylbenzoate
CID 101299949
1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]ethanone
CID 19767903
3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid
CID 71122151
CID 101317929
CID 101317929
3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid
CID 15658149
1-[4-(1-hydroxyoctadecyl)phenyl]ethanone
CID 175118558
CID 101317887
CID 101317887
1-(3-propylphenyl)heptan-1-one
CID 115812204

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate?
The IUPAC name of 3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate (CID 91929216) is 3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate.
What is the SMILES notation for 3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate?
The canonical SMILES for 3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate is CCCCCCCCC(O)c1ccc2ccc(CCc3cccc(C(=O)[O-])c3)nc2c1.
What is the InChIKey of 3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate?
The InChIKey is RCRMFVPQIWPMAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33NO3/c1-2-3-4-5-6-7-11-26(29)22-14-13-21-15-17-24(28-25(21)19-22)16-12-20-9-8-10-23(18-20)27(30)31/h8-10,13-15,17-19,26,29H,2-7,11-12,16H2,1H3,(H,30,31)/p-1.
What are the key properties of 3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate?
3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate has a molecular weight of 418.56 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate is sourced from PubChem (CID 91929216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).