(2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

C18H17ClN2O3 — CID 8507914

IUPAC(2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C(C)C)c1C(=O)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C18H17ClN2O3/c1-10(2)16-15(11(3)21-24-16)18(22)23-9-13-8-12-6-4-5-7-14(12)20-17(13)19/h4-8,10H,9H2,1-3H3
InChIKeyCANUZVWEZFWQHF-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.67
Rot. Bonds4

About (2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

(2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (PubChem CID 8507914) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
PubChem CID8507914
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name(2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C(C)C)c1C(=O)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C18H17ClN2O3/c1-10(2)16-15(11(3)21-24-16)18(22)23-9-13-8-12-6-4-5-7-14(12)20-17(13)19/h4-8,10H,9H2,1-3H3
InChIKeyCANUZVWEZFWQHF-UHFFFAOYSA-N
XLogP4.67
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (CID 8507914) is (2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is Cc1noc(C(C)C)c1C(=O)OCc1cc2ccccc2nc1Cl.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The InChIKey is CANUZVWEZFWQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-10(2)16-15(11(3)21-24-16)18(22)23-9-13-8-12-6-4-5-7-14(12)20-17(13)19/h4-8,10H,9H2,1-3H3.
What are the key properties of (2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
(2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 8507914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).