8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol

C43H53NO2 — CID 142372839

IUPAC8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol
SMILESC=C(O)C(C)CCC.CCc1c(CCc2cccc(C)c2)ccc2cccnc12.CCc1ccccc1OCc1cccc(C)c1
InChIInChI=1S/C20H21N.C16H18O.C7H14O/c1-3-19-17(10-9-16-7-4-6-15(2)14-16)11-12-18-8-5-13-21-20(18)19;1-3-15-9-4-5-10-16(15)17-12-14-8-6-7-13(2)11-14;1-4-5-6(2)7(3)8/h4-8,11-14H,3,9-10H2,1-2H3;4-11H,3,12H2,1-2H3;6,8H,3-5H2,1-2H3
InChIKeyJGKVOZQXAUNKAK-UHFFFAOYSA-N
MW615.90 g/mol
LogP11.52
Rot. Bonds11

About 8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol

8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol (PubChem CID 142372839) has the molecular formula C43H53NO2 and a molecular weight of 615.90 g/mol. Its IUPAC name is 8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol.

Molecular Properties

Compound Name8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol
PubChem CID142372839
Molecular FormulaC43H53NO2
Molecular Weight615.90 g/mol
Exact Mass615.41
IUPAC Name8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol
SMILESC=C(O)C(C)CCC.CCc1c(CCc2cccc(C)c2)ccc2cccnc12.CCc1ccccc1OCc1cccc(C)c1
InChIInChI=1S/C20H21N.C16H18O.C7H14O/c1-3-19-17(10-9-16-7-4-6-15(2)14-16)11-12-18-8-5-13-21-20(18)19;1-3-15-9-4-5-10-16(15)17-12-14-8-6-7-13(2)11-14;1-4-5-6(2)7(3)8/h4-8,11-14H,3,9-10H2,1-2H3;4-11H,3,12H2,1-2H3;6,8H,3-5H2,1-2H3
InChIKeyJGKVOZQXAUNKAK-UHFFFAOYSA-N
XLogP11.52
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.90
LogP ≤ 511.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline
CID 142372840
1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane
CID 170716908
(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476617
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
1-[2-(quinolin-8-ylmethoxy)phenyl]ethanol
CID 43503960
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid
CID 170716882
8-[[2-(chloromethyl)-4-methylphenoxy]methyl]quinoline
CID 63325423
5-methyl-2-(2-phenylethyl)-N-quinolin-8-ylbenzamide
CID 102133728
2-[(3-methylphenyl)methoxy]-1-phenylnaphthalene
CID 132584959
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
N-[(2-ethylphenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 64680088
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol?
The IUPAC name of 8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol (CID 142372839) is 8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol.
What is the SMILES notation for 8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol?
The canonical SMILES for 8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol is C=C(O)C(C)CCC.CCc1c(CCc2cccc(C)c2)ccc2cccnc12.CCc1ccccc1OCc1cccc(C)c1.
What is the InChIKey of 8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol?
The InChIKey is JGKVOZQXAUNKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N.C16H18O.C7H14O/c1-3-19-17(10-9-16-7-4-6-15(2)14-16)11-12-18-8-5-13-21-20(18)19;1-3-15-9-4-5-10-16(15)17-12-14-8-6-7-13(2)11-14;1-4-5-6(2)7(3)8/h4-8,11-14H,3,9-10H2,1-2H3;4-11H,3,12H2,1-2H3;6,8H,3-5H2,1-2H3.
What are the key properties of 8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol?
8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol has a molecular weight of 615.90 g/mol, XLogP of 11.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-7-[2-(3-methylphenyl)ethyl]quinoline;1-ethyl-2-[(3-methylphenyl)methoxy]benzene;3-methylhex-1-en-2-ol is sourced from PubChem (CID 142372839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).