7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone

C56H43Br2ClF2N2O6 — CID 160503439

IUPAC7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone
SMILESClc1ccnc2cc(Br)ccc12.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Br)ccc34)cc2)CC1.O=C(Cc1ccc(O)cc1)C1(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H21BrFNO3.C19H17FO3.C9H5BrClN/c29-20-5-10-23-24(17-20)31-14-11-25(23)34-22-8-3-19(4-9-22)16-27(33)28(12-13-28)26(32)15-18-1-6-21(30)7-2-18;20-15-5-1-13(2-6-15)11-17(22)19(9-10-19)18(23)12-14-3-7-16(21)8-4-14;10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-11,14,17H,12-13,15-16H2;1-8,21H,9-12H2;1-5H
InChIKeyQSBXHZHQFMTOJK-UHFFFAOYSA-N
MW1073.22 g/mol
LogP13.52
Rot. Bonds14

About 7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone

7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone (PubChem CID 160503439) has the molecular formula C56H43Br2ClF2N2O6 and a molecular weight of 1073.22 g/mol. Its IUPAC name is 7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone
PubChem CID160503439
Molecular FormulaC56H43Br2ClF2N2O6
Molecular Weight1073.22 g/mol
Exact Mass1070.11
IUPAC Name7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone
SMILESClc1ccnc2cc(Br)ccc12.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Br)ccc34)cc2)CC1.O=C(Cc1ccc(O)cc1)C1(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H21BrFNO3.C19H17FO3.C9H5BrClN/c29-20-5-10-23-24(17-20)31-14-11-25(23)34-22-8-3-19(4-9-22)16-27(33)28(12-13-28)26(32)15-18-1-6-21(30)7-2-18;20-15-5-1-13(2-6-15)11-17(22)19(9-10-19)18(23)12-14-3-7-16(21)8-4-14;10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-11,14,17H,12-13,15-16H2;1-8,21H,9-12H2;1-5H
InChIKeyQSBXHZHQFMTOJK-UHFFFAOYSA-N
XLogP13.52
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.22
LogP ≤ 513.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone?
The IUPAC name of 7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone (CID 160503439) is 7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone is Clc1ccnc2cc(Br)ccc12.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Br)ccc34)cc2)CC1.O=C(Cc1ccc(O)cc1)C1(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone?
The InChIKey is QSBXHZHQFMTOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrFNO3.C19H17FO3.C9H5BrClN/c29-20-5-10-23-24(17-20)31-14-11-25(23)34-22-8-3-19(4-9-22)16-27(33)28(12-13-28)26(32)15-18-1-6-21(30)7-2-18;20-15-5-1-13(2-6-15)11-17(22)19(9-10-19)18(23)12-14-3-7-16(21)8-4-14;10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-11,14,17H,12-13,15-16H2;1-8,21H,9-12H2;1-5H.
What are the key properties of 7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone?
7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone has a molecular weight of 1073.22 g/mol, XLogP of 13.52, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloroquinoline;2-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 160503439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).