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

C17H20Cl2FNO2 — CID 157378975

IUPAC1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane
SMILESC.CC.CCC(=O)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C14H10Cl2FNO2.C2H6.CH4/c1-2-11(19)10-5-7(6-18-10)14(20)12-8(15)3-4-9(16)13(12)17;1-2;/h3-6,18H,2H2,1H3;1-2H3;1H4
InChIKeyBKQOZIWXFGPPCR-UHFFFAOYSA-N
MW360.26 g/mol
LogP5.95
Rot. Bonds4

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

1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane (PubChem CID 157378975) has the molecular formula C17H20Cl2FNO2 and a molecular weight of 360.26 g/mol. Its IUPAC name is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane.

Molecular Properties

Compound Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane
PubChem CID157378975
Molecular FormulaC17H20Cl2FNO2
Molecular Weight360.26 g/mol
Exact Mass359.09
IUPAC Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane
SMILESC.CC.CCC(=O)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C14H10Cl2FNO2.C2H6.CH4/c1-2-11(19)10-5-7(6-18-10)14(20)12-8(15)3-4-9(16)13(12)17;1-2;/h3-6,18H,2H2,1H3;1-2H3;1H4
InChIKeyBKQOZIWXFGPPCR-UHFFFAOYSA-N
XLogP5.95
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.26
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane
CID 158238493
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone
CID 161376403
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone
CID 160798664
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide
CID 134610379
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone
CID 147842717
1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone
CID 149118894
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118959050
4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 135130834
4-propanoyl-1H-pyrrole-2-carboxylate
CID 7062351
3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate
CID 134610572
1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone
CID 160769548
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 134610650

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane?
The IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane (CID 157378975) is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane.
What is the SMILES notation for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane?
The canonical SMILES for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane is C.CC.CCC(=O)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]propan-1-one;ethane;methane?
The InChIKey is BKQOZIWXFGPPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO2.C2H6.CH4/c1-2-11(19)10-5-7(6-18-10)14(20)12-8(15)3-4-9(16)13(12)17;1-2;/h3-6,18H,2H2,1H3;1-2H3;1H4.
What are the key properties of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane?
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane has a molecular weight of 360.26 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane is sourced from PubChem (CID 157378975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).