1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate

C23H19NO5 — CID 9405475

IUPAC1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate
SMILESO=C(OCc1nc2ccccc2o1)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C23H19NO5/c25-23(28-16-22-24-19-11-5-7-13-21(19)29-22)18-10-4-6-12-20(18)27-15-14-26-17-8-2-1-3-9-17/h1-13H,14-16H2
InChIKeyKZPXESGLDNUBHK-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.64
Rot. Bonds8

About 1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate

1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate (PubChem CID 9405475) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate
PubChem CID9405475
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate
SMILESO=C(OCc1nc2ccccc2o1)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C23H19NO5/c25-23(28-16-22-24-19-11-5-7-13-21(19)29-22)18-10-4-6-12-20(18)27-15-14-26-17-8-2-1-3-9-17/h1-13H,14-16H2
InChIKeyKZPXESGLDNUBHK-UHFFFAOYSA-N
XLogP4.64
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-benzoxazol-2-ylmethyl 2-(difluoromethoxy)benzoate
CID 18192162
2-(1,3-benzoxazol-2-ylmethoxy)benzoic acid
CID 43214774
(5-phenyl-1,3-oxazol-2-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 18205556
1,3-benzoxazol-2-ylmethyl 3-hydroxynaphthalene-2-carboxylate
CID 40734632
2-(1,3-benzoxazol-2-ylmethoxy)-N-phenylbenzamide
CID 38902837
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4236785
1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate
CID 9325069
(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4562658
1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
(4-methoxycarbonylphenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 2379646
1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8913125
2-phenoxyethyl 2-benzoyloxybenzoate
CID 17138536

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate (CID 9405475) is 1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate is O=C(OCc1nc2ccccc2o1)c1ccccc1OCCOc1ccccc1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate?
The InChIKey is KZPXESGLDNUBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c25-23(28-16-22-24-19-11-5-7-13-21(19)29-22)18-10-4-6-12-20(18)27-15-14-26-17-8-2-1-3-9-17/h1-13H,14-16H2.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate?
1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate has a molecular weight of 389.41 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 9405475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).