3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline

C19H16ClF3N2O — CID 134178818

IUPAC3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline
SMILESC=C(OCC)C1=C(C(F)(F)F)N=C(Cc2ccc3ncc(Cl)cc3c2)C1
InChIInChI=1S/C19H16ClF3N2O/c1-3-26-11(2)16-9-15(25-18(16)19(21,22)23)7-12-4-5-17-13(6-12)8-14(20)10-24-17/h4-6,8,10H,2-3,7,9H2,1H3
InChIKeyVMTRQUTZTZHCKH-UHFFFAOYSA-N
MW380.80 g/mol
LogP5.64
Rot. Bonds5

About 3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline

3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline (PubChem CID 134178818) has the molecular formula C19H16ClF3N2O and a molecular weight of 380.80 g/mol. Its IUPAC name is 3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline.

Molecular Properties

Compound Name3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline
PubChem CID134178818
Molecular FormulaC19H16ClF3N2O
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline
SMILESC=C(OCC)C1=C(C(F)(F)F)N=C(Cc2ccc3ncc(Cl)cc3c2)C1
InChIInChI=1S/C19H16ClF3N2O/c1-3-26-11(2)16-9-15(25-18(16)19(21,22)23)7-12-4-5-17-13(6-12)8-14(20)10-24-17/h4-6,8,10H,2-3,7,9H2,1H3
InChIKeyVMTRQUTZTZHCKH-UHFFFAOYSA-N
XLogP5.64
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.80
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline?
The IUPAC name of 3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline (CID 134178818) is 3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline.
What is the SMILES notation for 3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline?
The canonical SMILES for 3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline is C=C(OCC)C1=C(C(F)(F)F)N=C(Cc2ccc3ncc(Cl)cc3c2)C1.
What is the InChIKey of 3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline?
The InChIKey is VMTRQUTZTZHCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O/c1-3-26-11(2)16-9-15(25-18(16)19(21,22)23)7-12-4-5-17-13(6-12)8-14(20)10-24-17/h4-6,8,10H,2-3,7,9H2,1H3.
What are the key properties of 3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline?
3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline has a molecular weight of 380.80 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline is sourced from PubChem (CID 134178818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).