methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate

C31H26FNO6 — CID 159464647

IUPACmethyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIInChI=1S/C31H26FNO6/c1-37-27-18-23-25(17-24(27)30(36)38-2)33-14-11-26(23)39-22-9-5-20(6-10-22)16-29(35)31(12-13-31)28(34)15-19-3-7-21(32)8-4-19/h3-11,14,17-18H,12-13,15-16H2,1-2H3
InChIKeyLVAIFHISVAYADX-UHFFFAOYSA-N
MW527.55 g/mol
LogP5.66
Rot. Bonds10

About methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate

methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate (PubChem CID 159464647) has the molecular formula C31H26FNO6 and a molecular weight of 527.55 g/mol. Its IUPAC name is methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate
PubChem CID159464647
Molecular FormulaC31H26FNO6
Molecular Weight527.55 g/mol
Exact Mass527.17
IUPAC Namemethyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIInChI=1S/C31H26FNO6/c1-37-27-18-23-25(17-24(27)30(36)38-2)33-14-11-26(23)39-22-9-5-20(6-10-22)16-29(35)31(12-13-31)28(34)15-19-3-7-21(32)8-4-19/h3-11,14,17-18H,12-13,15-16H2,1-2H3
InChIKeyLVAIFHISVAYADX-UHFFFAOYSA-N
XLogP5.66
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate with MolForge

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Related Compounds

1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one
CID 159295377
methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate
CID 158311198
1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone
CID 159526635
1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone
CID 172958252
7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide
CID 158533752
2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone
CID 165058470
tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 159155556
5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone
CID 160881965
8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile
CID 158172233
4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 59151345
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal
CID 165009767

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate?
The IUPAC name of methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate (CID 159464647) is methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate.
What is the SMILES notation for methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate?
The canonical SMILES for methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate is COC(=O)c1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2cc1OC.
What is the InChIKey of methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate?
The InChIKey is LVAIFHISVAYADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FNO6/c1-37-27-18-23-25(17-24(27)30(36)38-2)33-14-11-26(23)39-22-9-5-20(6-10-22)16-29(35)31(12-13-31)28(34)15-19-3-7-21(32)8-4-19/h3-11,14,17-18H,12-13,15-16H2,1-2H3.
What are the key properties of methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate?
methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate has a molecular weight of 527.55 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate is sourced from PubChem (CID 159464647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).