ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate

C27H29ClFNO5 — CID 163916345

About ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate

ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 163916345) has the molecular formula C27H29ClFNO5 and a molecular weight of 501.98 g/mol. Its IUPAC name is ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate
• PubChem CID: 163916345
• Molecular Formula: C27H29ClFNO5
• Molecular Weight: 501.98 g/mol
• Exact Mass: 501.17
• IUPAC Name: ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2(CO)CC2C(C)C)c2cc(OC)c(Cc3cccc(Cl)c3F)cc2c1=O
• InChI: InChI=1S/C27H29ClFNO5/c1-5-35-26(33)19-13-30(27(14-31)12-20(27)15(2)3)22-11-23(34-4)17(10-18(22)25(19)32)9-16-7-6-8-21(28)24(16)29/h6-8,10-11,13,15,20,31H,5,9,12,14H2,1-4H3
• InChIKey: QWOQGKKNCCJABC-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.98
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate (CID 163916345) is ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2(CO)CC2C(C)C)c2cc(OC)c(Cc3cccc(Cl)c3F)cc2c1=O.

What is the InChIKey of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is QWOQGKKNCCJABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFNO5/c1-5-35-26(33)19-13-30(27(14-31)12-20(27)15(2)3)22-11-23(34-4)17(10-18(22)25(19)32)9-16-7-6-8-21(28)24(16)29/h6-8,10-11,13,15,20,31H,5,9,12,14H2,1-4H3.

What are the key properties of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate?

ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 501.98 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 163916345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).