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

C18H13Cl2NO3 — CID 16588714

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2NO3/c1-11-16(21-17(24-11)12-5-3-2-4-6-12)10-23-18(22)13-7-8-14(19)15(20)9-13/h2-9H,10H2,1H3
InChIKeyAFBOPUUDNQRQIY-UHFFFAOYSA-N
MW362.21 g/mol
LogP5.31
Rot. Bonds4

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

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate (PubChem CID 16588714) has the molecular formula C18H13Cl2NO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate
PubChem CID16588714
Molecular FormulaC18H13Cl2NO3
Molecular Weight362.21 g/mol
Exact Mass361.03
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2NO3/c1-11-16(21-17(24-11)12-5-3-2-4-6-12)10-23-18(22)13-7-8-14(19)15(20)9-13/h2-9H,10H2,1H3
InChIKeyAFBOPUUDNQRQIY-UHFFFAOYSA-N
XLogP5.31
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.21
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16588456
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-fluorobenzoate
CID 16588676
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(methoxymethyl)benzoate
CID 18145195
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 16588695
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate
CID 16588848
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 16961576
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16588856
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 16961571
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl naphthalene-1-carboxylate
CID 16588864
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-fluorobenzoate
CID 16588712
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 24619119

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate (CID 16588714) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate is Cc1oc(-c2ccccc2)nc1COC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate?
The InChIKey is AFBOPUUDNQRQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3/c1-11-16(21-17(24-11)12-5-3-2-4-6-12)10-23-18(22)13-7-8-14(19)15(20)9-13/h2-9H,10H2,1H3.
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate has a molecular weight of 362.21 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate is sourced from PubChem (CID 16588714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).