1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

C24H21ClN2O5 — CID 58101999

IUPAC1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C)on4)c(Cl)c3)c2cc1OC
InChIInChI=1S/C24H21ClN2O5/c1-14-8-16(27-32-14)10-17(28)9-15-4-5-18(11-20(15)25)31-22-6-7-26-21-13-24(30-3)23(29-2)12-19(21)22/h4-8,11-13H,9-10H2,1-3H3
InChIKeyAVDCRZIPWAOCKX-UHFFFAOYSA-N
MW452.89 g/mol
LogP5.35
Rot. Bonds8

About 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (PubChem CID 58101999) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
PubChem CID58101999
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C)on4)c(Cl)c3)c2cc1OC
InChIInChI=1S/C24H21ClN2O5/c1-14-8-16(27-32-14)10-17(28)9-15-4-5-18(11-20(15)25)31-22-6-7-26-21-13-24(30-3)23(29-2)12-19(21)22/h4-8,11-13H,9-10H2,1-3H3
InChIKeyAVDCRZIPWAOCKX-UHFFFAOYSA-N
XLogP5.35
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The IUPAC name of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (CID 58101999) is 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.
What is the SMILES notation for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The canonical SMILES for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is COc1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C)on4)c(Cl)c3)c2cc1OC.
What is the InChIKey of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The InChIKey is AVDCRZIPWAOCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-14-8-16(27-32-14)10-17(28)9-15-4-5-18(11-20(15)25)31-22-6-7-26-21-13-24(30-3)23(29-2)12-19(21)22/h4-8,11-13H,9-10H2,1-3H3.
What are the key properties of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one has a molecular weight of 452.89 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is sourced from PubChem (CID 58101999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).