7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide

C29H22ClFN2O4 — CID 158533752

IUPAC7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide
SMILESNC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2cc1Cl
InChIInChI=1S/C29H22ClFN2O4/c30-23-16-24-22(15-21(23)28(32)36)25(9-12-33-24)37-20-7-3-18(4-8-20)14-27(35)29(10-11-29)26(34)13-17-1-5-19(31)6-2-17/h1-9,12,15-16H,10-11,13-14H2,(H2,32,36)
InChIKeyHNRQNLLYAYWBPB-UHFFFAOYSA-N
MW516.96 g/mol
LogP5.62
Rot. Bonds9

About 7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide

7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide (PubChem CID 158533752) has the molecular formula C29H22ClFN2O4 and a molecular weight of 516.96 g/mol. Its IUPAC name is 7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide
PubChem CID158533752
Molecular FormulaC29H22ClFN2O4
Molecular Weight516.96 g/mol
Exact Mass516.13
IUPAC Name7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide
SMILESNC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2cc1Cl
InChIInChI=1S/C29H22ClFN2O4/c30-23-16-24-22(15-21(23)28(32)36)25(9-12-33-24)37-20-7-3-18(4-8-20)14-27(35)29(10-11-29)26(34)13-17-1-5-19(31)6-2-17/h1-9,12,15-16H,10-11,13-14H2,(H2,32,36)
InChIKeyHNRQNLLYAYWBPB-UHFFFAOYSA-N
XLogP5.62
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide
CID 162200789
methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate
CID 159464647
1-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]propan-1-one
CID 159295377
1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone
CID 159526635
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-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone
CID 172958252
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-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350049
4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid
CID 157406830
2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone
CID 159688519
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide?
The IUPAC name of 7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide (CID 158533752) is 7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide.
What is the SMILES notation for 7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide?
The canonical SMILES for 7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide is NC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2cc1Cl.
What is the InChIKey of 7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide?
The InChIKey is HNRQNLLYAYWBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN2O4/c30-23-16-24-22(15-21(23)28(32)36)25(9-12-33-24)37-20-7-3-18(4-8-20)14-27(35)29(10-11-29)26(34)13-17-1-5-19(31)6-2-17/h1-9,12,15-16H,10-11,13-14H2,(H2,32,36).
What are the key properties of 7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide?
7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide has a molecular weight of 516.96 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide is sourced from PubChem (CID 158533752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).