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

C₁₆H₁₆ClN — CID 162435094

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

(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole (PubChem CID 162435094) has the molecular formula C₁₆H₁₆ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole.

Molecular Properties

• Compound Name: (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole
• PubChem CID: 162435094
• Molecular Formula: C₁₆H₁₆ClN
• Molecular Weight: 257.76 g/mol
• Exact Mass: 257.10
• IUPAC Name: (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole
• SMILES: C=C/C(c1ccc(CC)cc1Cl)=c1/cc[nH]c1=C
• InChI: InChI=1S/C16H16ClN/c1-4-12-6-7-15(16(17)10-12)13(5-2)14-8-9-18-11(14)3/h5-10,18H,2-4H2,1H3/b14-13+
• InChIKey: WEMPZLVBOYNUKL-BUHFOSPRSA-N
• XLogP: 3.03
• TPSA: 15.79 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	257.76
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole?

The IUPAC name of (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole (CID 162435094) is (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole.

What is the SMILES notation for (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole?

The canonical SMILES for (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole is C=C/C(c1ccc(CC)cc1Cl)=c1/cc[nH]c1=C.

What is the InChIKey of (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole?

The InChIKey is WEMPZLVBOYNUKL-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H16ClN/c1-4-12-6-7-15(16(17)10-12)13(5-2)14-8-9-18-11(14)3/h5-10,18H,2-4H2,1H3/b14-13+.

What are the key properties of (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole?

(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole has a molecular weight of 257.76 g/mol, XLogP of 3.03, 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 is sourced from PubChem (CID 162435094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162435094 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.