(5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate

C18H13Cl2NO4 — CID 9125999

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)OCc2ncc(-c3ccccc3)o2)cc1Cl
InChIInChI=1S/C18H13Cl2NO4/c1-23-17-13(19)7-12(8-14(17)20)18(22)24-10-16-21-9-15(25-16)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyAXELRDQPUFCJIB-UHFFFAOYSA-N
MW378.21 g/mol
LogP5.01
Rot. Bonds5

About (5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate

(5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate (PubChem CID 9125999) has the molecular formula C18H13Cl2NO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate
PubChem CID9125999
Molecular FormulaC18H13Cl2NO4
Molecular Weight378.21 g/mol
Exact Mass377.02
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)OCc2ncc(-c3ccccc3)o2)cc1Cl
InChIInChI=1S/C18H13Cl2NO4/c1-23-17-13(19)7-12(8-14(17)20)18(22)24-10-16-21-9-15(25-16)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyAXELRDQPUFCJIB-UHFFFAOYSA-N
XLogP5.01
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.21
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-phenyl-1,3-oxazol-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654456
(5-phenyl-1,3-oxazol-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811686
(5-phenyl-1,3-oxazol-2-yl)methyl 3-hydroxybenzoate
CID 7790163
(5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate
CID 8011127
(5-phenyl-1,3-oxazol-2-yl)methyl 3-phenoxybenzoate
CID 16521994
(5-phenyl-1,3-oxazol-2-yl)methyl 2-fluoro-4-methoxybenzoate
CID 8509326
(5-phenyl-1,3-oxazol-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8861226
(5-phenyl-1,3-oxazol-2-yl)methyl 2-methylfuran-3-carboxylate
CID 8968981
(5-phenyl-1,3-oxazol-2-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 47028405
(5-phenyl-1,3-oxazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675343
(5-phenyl-1,3-oxazol-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 16532904
(5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528609

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate (CID 9125999) is (5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate is COc1c(Cl)cc(C(=O)OCc2ncc(-c3ccccc3)o2)cc1Cl.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate?
The InChIKey is AXELRDQPUFCJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO4/c1-23-17-13(19)7-12(8-14(17)20)18(22)24-10-16-21-9-15(25-16)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate?
(5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate has a molecular weight of 378.21 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate is sourced from PubChem (CID 9125999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).