methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate

C30H24N2O5 — CID 89323984

IUPACmethyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate
SMILESC=C(Oc1cccc(-c2nc3c(C(=O)OC)cccc3o2)c1N)c1ccc(Cc2ccccc2)cc1O
InChIInChI=1S/C30H24N2O5/c1-18(21-15-14-20(17-24(21)33)16-19-8-4-3-5-9-19)36-25-12-6-10-22(27(25)31)29-32-28-23(30(34)35-2)11-7-13-26(28)37-29/h3-15,17,33H,1,16,31H2,2H3
InChIKeyFXIQHLKWUPWPIT-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.21
Rot. Bonds7

About methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate

methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate (PubChem CID 89323984) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate
PubChem CID89323984
Molecular FormulaC30H24N2O5
Molecular Weight492.53 g/mol
Exact Mass492.17
IUPAC Namemethyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate
SMILESC=C(Oc1cccc(-c2nc3c(C(=O)OC)cccc3o2)c1N)c1ccc(Cc2ccccc2)cc1O
InChIInChI=1S/C30H24N2O5/c1-18(21-15-14-20(17-24(21)33)16-19-8-4-3-5-9-19)36-25-12-6-10-22(27(25)31)29-32-28-23(30(34)35-2)11-7-13-26(28)37-29/h3-15,17,33H,1,16,31H2,2H3
InChIKeyFXIQHLKWUPWPIT-UHFFFAOYSA-N
XLogP6.21
TPSA107.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122415158
methyl 2-[2-[(2-hydroxybenzoyl)amino]-3-methoxyphenyl]-1,3-benzoxazole-4-carboxylate
CID 25157807
methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate
CID 122415167
methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate
CID 122374310
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
methyl 2-[2-(furan-3-yl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122413219
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
methyl 2-amino-3-prop-1-en-2-yloxybenzoate
CID 147554214
2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 25158661
methyl 2-hydroxy-4-[3-(2-phenylmethoxyphenyl)propyl]benzoate
CID 18973824
ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate
CID 145315322

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate (CID 89323984) is methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate is C=C(Oc1cccc(-c2nc3c(C(=O)OC)cccc3o2)c1N)c1ccc(Cc2ccccc2)cc1O.
What is the InChIKey of methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate?
The InChIKey is FXIQHLKWUPWPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-18(21-15-14-20(17-24(21)33)16-19-8-4-3-5-9-19)36-25-12-6-10-22(27(25)31)29-32-28-23(30(34)35-2)11-7-13-26(28)37-29/h3-15,17,33H,1,16,31H2,2H3.
What are the key properties of methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate?
methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate has a molecular weight of 492.53 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-3-[1-(4-benzyl-2-hydroxyphenyl)ethenoxy]phenyl]-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 89323984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).