1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate

C58H48ClF6N3O12 — CID 158803760

About 1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate

1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 158803760) has the molecular formula C58H48ClF6N3O12 and a molecular weight of 1128.47 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate
• PubChem CID: 158803760
• Molecular Formula: C58H48ClF6N3O12
• Molecular Weight: 1128.47 g/mol
• Exact Mass: 1127.28
• IUPAC Name: 1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)c1c[nH]c2c(F)ccc(F)c2c1=O.CCOC(=O)c1cn(Cc2ccc(OC)cc2)c2c(F)ccc(F)c2c1=O.COc1ccc(CCl)cc1.COc1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)ccc(F)c32)cc1
• InChI: InChI=1S/C20H17F2NO4.C18H13F2NO4.C12H9F2NO3.C8H9ClO/c1-3-27-20(25)14-11-23(10-12-4-6-13(26-2)7-5-12)18-16(22)9-8-15(21)17(18)19(14)24;1-25-11-4-2-10(3-5-11)8-21-9-12(18(23)24)17(22)15-13(19)6-7-14(20)16(15)21;1-2-18-12(17)6-5-15-10-8(14)4-3-7(13)9(10)11(6)16;1-10-8-4-2-7(6-9)3-5-8/h4-9,11H,3,10H2,1-2H3;2-7,9H,8H2,1H3,(H,23,24);3-5H,2H2,1H3,(H,15,16);2-5H,6H2,1H3
• InChIKey: ITUUTTKBXUMDCT-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 194.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.47
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate?

The IUPAC name of 1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate (CID 158803760) is 1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate.

What is the SMILES notation for 1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate?

The canonical SMILES for 1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(F)ccc(F)c2c1=O.CCOC(=O)c1cn(Cc2ccc(OC)cc2)c2c(F)ccc(F)c2c1=O.COc1ccc(CCl)cc1.COc1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)ccc(F)c32)cc1.

What is the InChIKey of 1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate?

The InChIKey is ITUUTTKBXUMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO4.C18H13F2NO4.C12H9F2NO3.C8H9ClO/c1-3-27-20(25)14-11-23(10-12-4-6-13(26-2)7-5-12)18-16(22)9-8-15(21)17(18)19(14)24;1-25-11-4-2-10(3-5-11)8-21-9-12(18(23)24)17(22)15-13(19)6-7-14(20)16(15)21;1-2-18-12(17)6-5-15-10-8(14)4-3-7(13)9(10)11(6)16;1-10-8-4-2-7(6-9)3-5-8/h4-9,11H,3,10H2,1-2H3;2-7,9H,8H2,1H3,(H,23,24);3-5H,2H2,1H3,(H,15,16);2-5H,6H2,1H3.

What are the key properties of 1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate?

1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 1128.47 g/mol, XLogP of 10.97, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 158803760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).