2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium

C22H22LrNO2- — CID 168801351

IUPAC2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
SMILESCC(=O)/C=C(/C)O.Cc1c[c-]c(-c2ccc3ccccc3n2)cc1C.[Lr]
InChIInChI=1S/C17H14N.C5H8O2.Lr/c1-12-7-8-15(11-13(12)2)17-10-9-14-5-3-4-6-16(14)18-17;1-4(6)3-5(2)7;/h3-7,9-11H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMYHAUDFWUAPOIY-LWFKIUJUSA-N
MW594.42 g/mol
LogP5.36
Rot. Bonds2

About 2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium

2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium (PubChem CID 168801351) has the molecular formula C22H22LrNO2- and a molecular weight of 594.42 g/mol. Its IUPAC name is 2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium.

Molecular Properties

Compound Name2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
PubChem CID168801351
Molecular FormulaC22H22LrNO2-
Molecular Weight594.42 g/mol
Exact Mass594.28
IUPAC Name2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
SMILESCC(=O)/C=C(/C)O.Cc1c[c-]c(-c2ccc3ccccc3n2)cc1C.[Lr]
InChIInChI=1S/C17H14N.C5H8O2.Lr/c1-12-7-8-15(11-13(12)2)17-10-9-14-5-3-4-6-16(14)18-17;1-4(6)3-5(2)7;/h3-7,9-11H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMYHAUDFWUAPOIY-LWFKIUJUSA-N
XLogP5.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium
CID 157230026
2-(3,4-dimethylbenzene-6-id-1-yl)-4,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871347
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)
CID 139253815
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-(3-methylquinolin-2-yl)benzene-5-id-1-yl]silane
CID 59022052
2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline
CID 160715758
3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium
CID 160853516
2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162348
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 159614547
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole
CID 59661422

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium?
The IUPAC name of 2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium (CID 168801351) is 2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium.
What is the SMILES notation for 2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium?
The canonical SMILES for 2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium is CC(=O)/C=C(/C)O.Cc1c[c-]c(-c2ccc3ccccc3n2)cc1C.[Lr].
What is the InChIKey of 2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium?
The InChIKey is MYHAUDFWUAPOIY-LWFKIUJUSA-N. The full InChI is InChI=1S/C17H14N.C5H8O2.Lr/c1-12-7-8-15(11-13(12)2)17-10-9-14-5-3-4-6-16(14)18-17;1-4(6)3-5(2)7;/h3-7,9-11H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium?
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium has a molecular weight of 594.42 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium is sourced from PubChem (CID 168801351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).