1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole

C23H38ClN — CID 178146127

IUPAC1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole
SMILESC=C(C)/C=c1/cc(C)[nH]c1=C.CC.CC.CC.Cc1ccc(Cl)cc1
InChIInChI=1S/C10H13N.C7H7Cl.3C2H6/c1-7(2)5-10-6-8(3)11-9(10)4;1-6-2-4-7(8)5-3-6;3*1-2/h5-6,11H,1,4H2,2-3H3;2-5H,1H3;3*1-2H3/b10-5-;;;;
InChIKeyOLWXCNFFKAHHSJ-ILIMDUFMSA-N
MW364.02 g/mol
LogP6.82
Rot. Bonds1

About 1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole

1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole (PubChem CID 178146127) has the molecular formula C23H38ClN and a molecular weight of 364.02 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole
PubChem CID178146127
Molecular FormulaC23H38ClN
Molecular Weight364.02 g/mol
Exact Mass363.27
IUPAC Name1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole
SMILESC=C(C)/C=c1/cc(C)[nH]c1=C.CC.CC.CC.Cc1ccc(Cl)cc1
InChIInChI=1S/C10H13N.C7H7Cl.3C2H6/c1-7(2)5-10-6-8(3)11-9(10)4;1-6-2-4-7(8)5-3-6;3*1-2/h5-6,11H,1,4H2,2-3H3;2-5H,1H3;3*1-2H3/b10-5-;;;;
InChIKeyOLWXCNFFKAHHSJ-ILIMDUFMSA-N
XLogP6.82
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.02
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole?
The IUPAC name of 1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole (CID 178146127) is 1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole.
What is the SMILES notation for 1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole?
The canonical SMILES for 1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole is C=C(C)/C=c1/cc(C)[nH]c1=C.CC.CC.CC.Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole?
The InChIKey is OLWXCNFFKAHHSJ-ILIMDUFMSA-N. The full InChI is InChI=1S/C10H13N.C7H7Cl.3C2H6/c1-7(2)5-10-6-8(3)11-9(10)4;1-6-2-4-7(8)5-3-6;3*1-2/h5-6,11H,1,4H2,2-3H3;2-5H,1H3;3*1-2H3/b10-5-;;;;.
What are the key properties of 1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole?
1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole has a molecular weight of 364.02 g/mol, XLogP of 6.82, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;ethane;(3Z)-5-methyl-2-methylidene-3-(2-methylprop-2-enylidene)-1H-pyrrole is sourced from PubChem (CID 178146127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).