1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one

C32H28FNO5 — CID 159295377

IUPAC1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one
SMILESCCC(=O)c1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIInChI=1S/C32H28FNO5/c1-3-27(35)25-18-26-24(19-29(25)38-2)28(12-15-34-26)39-23-10-6-21(7-11-23)17-31(37)32(13-14-32)30(36)16-20-4-8-22(33)9-5-20/h4-12,15,18-19H,3,13-14,16-17H2,1-2H3
InChIKeyLAQKVYVAYKUOAZ-UHFFFAOYSA-N
MW525.58 g/mol
LogP6.47
Rot. Bonds11

About 1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one

1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one (PubChem CID 159295377) has the molecular formula C32H28FNO5 and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one
PubChem CID159295377
Molecular FormulaC32H28FNO5
Molecular Weight525.58 g/mol
Exact Mass525.20
IUPAC Name1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one
SMILESCCC(=O)c1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIInChI=1S/C32H28FNO5/c1-3-27(35)25-18-26-24(19-29(25)38-2)28(12-15-34-26)39-23-10-6-21(7-11-23)17-31(37)32(13-14-32)30(36)16-20-4-8-22(33)9-5-20/h4-12,15,18-19H,3,13-14,16-17H2,1-2H3
InChIKeyLAQKVYVAYKUOAZ-UHFFFAOYSA-N
XLogP6.47
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate
CID 159464647
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
methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate
CID 158311198
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
3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal
CID 165009767
4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid
CID 157406830
4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 59151345

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one (CID 159295377) is 1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one is CCC(=O)c1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2cc1OC.
What is the InChIKey of 1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one?
The InChIKey is LAQKVYVAYKUOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FNO5/c1-3-27(35)25-18-26-24(19-29(25)38-2)28(12-15-34-26)39-23-10-6-21(7-11-23)17-31(37)32(13-14-32)30(36)16-20-4-8-22(33)9-5-20/h4-12,15,18-19H,3,13-14,16-17H2,1-2H3.
What are the key properties of 1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one?
1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one has a molecular weight of 525.58 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one is sourced from PubChem (CID 159295377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).