4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

C55H44Cl5F5N4O9 — CID 159911840

About 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 159911840) has the molecular formula C55H44Cl5F5N4O9 and a molecular weight of 1177.23 g/mol. Its IUPAC name is 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 159911840
• Molecular Formula: C55H44Cl5F5N4O9
• Molecular Weight: 1177.23 g/mol
• Exact Mass: 1174.15
• IUPAC Name: 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
• SMILES: C/C(=C\c1ccc(Cl)cc1F)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1F.Cc1[nH]c(C(=O)O)c(-c2ccc(Cl)cc2F)c1C.Cc1c[nH]c(C(=O)O)c1-c1ccc(Cl)cc1F.O=Cc1ccc(Cl)cc1F
• InChI: InChI=1S/C14H13ClFNO2.C13H11ClFNO2.C12H9ClFNO2.C9H7ClFNO2.C7H4ClFO/c1-3-19-14(18)13-12(8(2)7-17-13)10-5-4-9(15)6-11(10)16;1-6-7(2)16-12(13(17)18)11(6)9-4-3-8(14)5-10(9)15;1-6-5-15-11(12(16)17)10(6)8-3-2-7(13)4-9(8)14;1-6(12(13)14)4-7-2-3-8(10)5-9(7)11;8-6-2-1-5(4-10)7(9)3-6/h4-7,17H,3H2,1-2H3;3-5,16H,1-2H3,(H,17,18);2-5,15H,1H3,(H,16,17);2-5H,1H3;1-4H/b;;;6-4+
• InChIKey: NXGUBXBCJAUIMK-XKIQFNOZSA-N
• XLogP: 16.64
• TPSA: 208.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.23
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 159911840) is 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is C/C(=C\c1ccc(Cl)cc1F)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1F.Cc1[nH]c(C(=O)O)c(-c2ccc(Cl)cc2F)c1C.Cc1c[nH]c(C(=O)O)c1-c1ccc(Cl)cc1F.O=Cc1ccc(Cl)cc1F.

What is the InChIKey of 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is NXGUBXBCJAUIMK-XKIQFNOZSA-N. The full InChI is InChI=1S/C14H13ClFNO2.C13H11ClFNO2.C12H9ClFNO2.C9H7ClFNO2.C7H4ClFO/c1-3-19-14(18)13-12(8(2)7-17-13)10-5-4-9(15)6-11(10)16;1-6-7(2)16-12(13(17)18)11(6)9-4-3-8(14)5-10(9)15;1-6-5-15-11(12(16)17)10(6)8-3-2-7(13)4-9(8)14;1-6(12(13)14)4-7-2-3-8(10)5-9(7)11;8-6-2-1-5(4-10)7(9)3-6/h4-7,17H,3H2,1-2H3;3-5,16H,1-2H3,(H,17,18);2-5,15H,1H3,(H,16,17);2-5H,1H3;1-4H/b;;;6-4+;.

What are the key properties of 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 1177.23 g/mol, XLogP of 16.64, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159911840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).