5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one

C24H16ClN3O3 — CID 44601094

IUPAC5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one
SMILESO=c1[nH]oc(-c2ccc(OCc3ccc4ccccc4n3)c(Cl)c2)c1-c1ccncc1
InChIInChI=1S/C24H16ClN3O3/c25-19-13-17(23-22(24(29)28-31-23)16-9-11-26-12-10-16)6-8-21(19)30-14-18-7-5-15-3-1-2-4-20(15)27-18/h1-13H,14H2,(H,28,29)
InChIKeyJOOHSWPZZRTRQC-UHFFFAOYSA-N
MW429.86 g/mol
LogP5.48
Rot. Bonds5

About 5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one

5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one (PubChem CID 44601094) has the molecular formula C24H16ClN3O3 and a molecular weight of 429.86 g/mol. Its IUPAC name is 5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one
PubChem CID44601094
Molecular FormulaC24H16ClN3O3
Molecular Weight429.86 g/mol
Exact Mass429.09
IUPAC Name5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one
SMILESO=c1[nH]oc(-c2ccc(OCc3ccc4ccccc4n3)c(Cl)c2)c1-c1ccncc1
InChIInChI=1S/C24H16ClN3O3/c25-19-13-17(23-22(24(29)28-31-23)16-9-11-26-12-10-16)6-8-21(19)30-14-18-7-5-15-3-1-2-4-20(15)27-18/h1-13H,14H2,(H,28,29)
InChIKeyJOOHSWPZZRTRQC-UHFFFAOYSA-N
XLogP5.48
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.86
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one?
The IUPAC name of 5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one (CID 44601094) is 5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one.
What is the SMILES notation for 5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one?
The canonical SMILES for 5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one is O=c1[nH]oc(-c2ccc(OCc3ccc4ccccc4n3)c(Cl)c2)c1-c1ccncc1.
What is the InChIKey of 5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one?
The InChIKey is JOOHSWPZZRTRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O3/c25-19-13-17(23-22(24(29)28-31-23)16-9-11-26-12-10-16)6-8-21(19)30-14-18-7-5-15-3-1-2-4-20(15)27-18/h1-13H,14H2,(H,28,29).
What are the key properties of 5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one?
5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one has a molecular weight of 429.86 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-pyridin-4-yl-1,2-oxazol-3-one is sourced from PubChem (CID 44601094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).