benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate

C24H18ClNO4 — CID 46201426

IUPACbenzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1coc(-c2cccc(Cl)c2OCc2ccccc2)n1
InChIInChI=1S/C24H18ClNO4/c25-20-13-7-12-19(22(20)28-14-17-8-3-1-4-9-17)23-26-21(16-29-23)24(27)30-15-18-10-5-2-6-11-18/h1-13,16H,14-15H2
InChIKeyRARUFGRWKZVYSZ-UHFFFAOYSA-N
MW419.86 g/mol
LogP5.93
Rot. Bonds7

About benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate

benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate (PubChem CID 46201426) has the molecular formula C24H18ClNO4 and a molecular weight of 419.86 g/mol. Its IUPAC name is benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate
PubChem CID46201426
Molecular FormulaC24H18ClNO4
Molecular Weight419.86 g/mol
Exact Mass419.09
IUPAC Namebenzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1coc(-c2cccc(Cl)c2OCc2ccccc2)n1
InChIInChI=1S/C24H18ClNO4/c25-20-13-7-12-19(22(20)28-14-17-8-3-1-4-9-17)23-26-21(16-29-23)24(27)30-15-18-10-5-2-6-11-18/h1-13,16H,14-15H2
InChIKeyRARUFGRWKZVYSZ-UHFFFAOYSA-N
XLogP5.93
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate (CID 46201426) is benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)c1coc(-c2cccc(Cl)c2OCc2ccccc2)n1.
What is the InChIKey of benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is RARUFGRWKZVYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO4/c25-20-13-7-12-19(22(20)28-14-17-8-3-1-4-9-17)23-26-21(16-29-23)24(27)30-15-18-10-5-2-6-11-18/h1-13,16H,14-15H2.
What are the key properties of benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate?
benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 419.86 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-chloro-2-phenylmethoxyphenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).