1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane

C19H17Cl2FN2O2 — CID 158238493

IUPAC1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane
SMILESCC.O=C(CC1=CCN=C1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C17H11Cl2FN2O2.C2H6/c18-11-1-2-12(19)16(20)15(11)17(24)10-6-13(22-8-10)14(23)5-9-3-4-21-7-9;1-2/h1-3,6-8,22H,4-5H2;1-2H3
InChIKeyGFGMCRNZURMQQA-UHFFFAOYSA-N
MW395.26 g/mol
LogP5.30
Rot. Bonds5

About 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane

1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane (PubChem CID 158238493) has the molecular formula C19H17Cl2FN2O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane.

Molecular Properties

Compound Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane
PubChem CID158238493
Molecular FormulaC19H17Cl2FN2O2
Molecular Weight395.26 g/mol
Exact Mass394.07
IUPAC Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane
SMILESCC.O=C(CC1=CCN=C1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C17H11Cl2FN2O2.C2H6/c18-11-1-2-12(19)16(20)15(11)17(24)10-6-13(22-8-10)14(23)5-9-3-4-21-7-9;1-2/h1-3,6-8,22H,4-5H2;1-2H3
InChIKeyGFGMCRNZURMQQA-UHFFFAOYSA-N
XLogP5.30
TPSA62.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.26
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane?
The IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane (CID 158238493) is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane.
What is the SMILES notation for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane?
The canonical SMILES for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane is CC.O=C(CC1=CCN=C1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane?
The InChIKey is GFGMCRNZURMQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O2.C2H6/c18-11-1-2-12(19)16(20)15(11)17(24)10-6-13(22-8-10)14(23)5-9-3-4-21-7-9;1-2/h1-3,6-8,22H,4-5H2;1-2H3.
What are the key properties of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane?
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane has a molecular weight of 395.26 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane is sourced from PubChem (CID 158238493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).