methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate

C19H19NO4 — CID 122415167

IUPACmethyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate
SMILESCCCCOc1ccccc1-c1nc2c(C(=O)OC)cccc2o1
InChIInChI=1S/C19H19NO4/c1-3-4-12-23-15-10-6-5-8-13(15)18-20-17-14(19(21)22-2)9-7-11-16(17)24-18/h5-11H,3-4,12H2,1-2H3
InChIKeyIAEVSJIJGHRWCL-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.46
Rot. Bonds6

About methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate

methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate (PubChem CID 122415167) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate
PubChem CID122415167
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate
SMILESCCCCOc1ccccc1-c1nc2c(C(=O)OC)cccc2o1
InChIInChI=1S/C19H19NO4/c1-3-4-12-23-15-10-6-5-8-13(15)18-20-17-14(19(21)22-2)9-7-11-16(17)24-18/h5-11H,3-4,12H2,1-2H3
InChIKeyIAEVSJIJGHRWCL-UHFFFAOYSA-N
XLogP4.46
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate
CID 122374310
methyl 2-[2-[(2-hydroxybenzoyl)amino]-3-methoxyphenyl]-1,3-benzoxazole-4-carboxylate
CID 25157807
methyl 2-[2-(furan-3-yl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122413219
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
methyl 2-amino-3-butoxybenzoate
CID 61039982
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate
CID 89323984
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate
CID 68994690
methyl 2-[4-(2-methylquinolin-8-yl)oxybutoxy]benzoate
CID 2183287
2-(2-butoxyphenyl)benzamide
CID 174985404
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate (CID 122415167) is methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate is CCCCOc1ccccc1-c1nc2c(C(=O)OC)cccc2o1.
What is the InChIKey of methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate?
The InChIKey is IAEVSJIJGHRWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-4-12-23-15-10-6-5-8-13(15)18-20-17-14(19(21)22-2)9-7-11-16(17)24-18/h5-11H,3-4,12H2,1-2H3.
What are the key properties of methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate?
methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 122415167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).