(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane

C18H22ClN — CID 162435093

IUPAC(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane
SMILESC=C/C(c1ccc(CC)cc1Cl)=c1/cc[nH]c1=C.CC
InChIInChI=1S/C16H16ClN.C2H6/c1-4-12-6-7-15(16(17)10-12)13(5-2)14-8-9-18-11(14)3;1-2/h5-10,18H,2-4H2,1H3;1-2H3/b14-13+;
InChIKeyLVJGFHODMBDWLH-IERUDJENSA-N
MW287.83 g/mol
LogP4.05
Rot. Bonds3

About (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane

(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane (PubChem CID 162435093) has the molecular formula C18H22ClN and a molecular weight of 287.83 g/mol. Its IUPAC name is (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane.

Molecular Properties

Compound Name(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane
PubChem CID162435093
Molecular FormulaC18H22ClN
Molecular Weight287.83 g/mol
Exact Mass287.14
IUPAC Name(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane
SMILESC=C/C(c1ccc(CC)cc1Cl)=c1/cc[nH]c1=C.CC
InChIInChI=1S/C16H16ClN.C2H6/c1-4-12-6-7-15(16(17)10-12)13(5-2)14-8-9-18-11(14)3;1-2/h5-10,18H,2-4H2,1H3;1-2H3/b14-13+;
InChIKeyLVJGFHODMBDWLH-IERUDJENSA-N
XLogP4.05
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole
CID 162435094
1-chloro-4-ethyl-2-methylbenzene;ethane
CID 142121320
2-chloro-4-ethylbenzaldehyde
CID 14687915
2-chloro-4-ethyl-1-methylbenzene;ethane;methane
CID 142172309
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
2-chloro-4-(4-ethyl-N-methylanilino)benzoic acid
CID 63514692
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
[4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate
CID 23597760
1-(2-chloro-4-fluorophenyl)-2-(4-ethylphenyl)ethanone
CID 63410277
ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene
CID 142360129
1-(2-chloro-4-ethylphenyl)cyclopropan-1-ol;ethane
CID 177016687
1-chloro-4-ethyl-2-fluorobenzene;ethane
CID 143692245

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane?
The IUPAC name of (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane (CID 162435093) is (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane.
What is the SMILES notation for (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane?
The canonical SMILES for (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane is C=C/C(c1ccc(CC)cc1Cl)=c1/cc[nH]c1=C.CC.
What is the InChIKey of (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane?
The InChIKey is LVJGFHODMBDWLH-IERUDJENSA-N. The full InChI is InChI=1S/C16H16ClN.C2H6/c1-4-12-6-7-15(16(17)10-12)13(5-2)14-8-9-18-11(14)3;1-2/h5-10,18H,2-4H2,1H3;1-2H3/b14-13+;.
What are the key properties of (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane?
(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane has a molecular weight of 287.83 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane is sourced from PubChem (CID 162435093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).