(1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate

C22H14F2N2O7 — CID 141360064

IUPAC(1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCOc1cccc2c(=O)c(C(=O)OC(=O)c3cn(F)c4c(OC)cccc4c3=O)cn(F)c12
InChIInChI=1S/C22H14F2N2O7/c1-31-15-7-3-5-11-17(15)25(23)9-13(19(11)27)21(29)33-22(30)14-10-26(24)18-12(20(14)28)6-4-8-16(18)32-2/h3-10H,1-2H3
InChIKeyDNFSQVDJGBPYKQ-UHFFFAOYSA-N
MW456.36 g/mol
LogP2.80
Rot. Bonds4

About (1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate

(1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 141360064) has the molecular formula C22H14F2N2O7 and a molecular weight of 456.36 g/mol. Its IUPAC name is (1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name(1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID141360064
Molecular FormulaC22H14F2N2O7
Molecular Weight456.36 g/mol
Exact Mass456.08
IUPAC Name(1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCOc1cccc2c(=O)c(C(=O)OC(=O)c3cn(F)c4c(OC)cccc4c3=O)cn(F)c12
InChIInChI=1S/C22H14F2N2O7/c1-31-15-7-3-5-11-17(15)25(23)9-13(19(11)27)21(29)33-22(30)14-10-26(24)18-12(20(14)28)6-4-8-16(18)32-2/h3-10H,1-2H3
InChIKeyDNFSQVDJGBPYKQ-UHFFFAOYSA-N
XLogP2.80
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-(3-fluoropropyl)-8-methoxy-4-oxoquinoline-3-carboxylate
CID 118643323
ethyl 1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 150893862
1-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 91116192
methyl 3-(7-methoxy-1-methylindol-3-yl)-3-oxopropanoate
CID 82666025
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339
1-(2-fluorophenyl)-8-methoxy-4-oxocinnoline-3-carboxylic acid
CID 11723134
8-ethoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 46741603
1-(3-chloro-7-methoxy-1-methylindol-2-yl)ethanone
CID 115042358
methyl 2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxylate
CID 59094591
(E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid
CID 82278744
(7-methoxy-1-methylindol-3-yl)-piperazin-1-ylmethanone
CID 95432983
2-(7-methoxy-1-methylindol-3-yl)-3-methylbutanoic acid
CID 82666117

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of (1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate (CID 141360064) is (1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for (1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for (1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate is COc1cccc2c(=O)c(C(=O)OC(=O)c3cn(F)c4c(OC)cccc4c3=O)cn(F)c12.
What is the InChIKey of (1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is DNFSQVDJGBPYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2O7/c1-31-15-7-3-5-11-17(15)25(23)9-13(19(11)27)21(29)33-22(30)14-10-26(24)18-12(20(14)28)6-4-8-16(18)32-2/h3-10H,1-2H3.
What are the key properties of (1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
(1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 456.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl) 1-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 141360064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).