[4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate

C22H17NO5 — CID 127045111

IUPAC[4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate
SMILESO=C(Cc1ccc(O)c(O)c1)OCc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H17NO5/c24-18-10-7-15(11-19(18)25)12-21(26)27-13-14-5-8-16(9-6-14)22-23-17-3-1-2-4-20(17)28-22/h1-11,24-25H,12-13H2
InChIKeyYKKBXMBXOXFDLC-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.19
Rot. Bonds5

About [4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate

[4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate (PubChem CID 127045111) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate
PubChem CID127045111
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name[4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate
SMILESO=C(Cc1ccc(O)c(O)c1)OCc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H17NO5/c24-18-10-7-15(11-19(18)25)12-21(26)27-13-14-5-8-16(9-6-14)22-23-17-3-1-2-4-20(17)28-22/h1-11,24-25H,12-13H2
InChIKeyYKKBXMBXOXFDLC-UHFFFAOYSA-N
XLogP4.19
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(3,4-dihydroxyphenyl)acetate
CID 155541666
2-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 21413791
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
(4-formyl-3-hydroxyphenyl)methyl N-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]carbamate
CID 163230339
[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenoxy]phenyl]methanol
CID 58057288
2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 91678637
3,5-bis(1,3-benzoxazol-2-yl)phenol
CID 17341213
1,3-benzoxazol-2-ylmethyl 2-(4-methoxyphenyl)acetate
CID 25498133
ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850714
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848128
(1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol
CID 22856077
2-(1,3-benzodioxol-5-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 41107745

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate (CID 127045111) is [4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate is O=C(Cc1ccc(O)c(O)c1)OCc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate?
The InChIKey is YKKBXMBXOXFDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c24-18-10-7-15(11-19(18)25)12-21(26)27-13-14-5-8-16(9-6-14)22-23-17-3-1-2-4-20(17)28-22/h1-11,24-25H,12-13H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate?
[4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate has a molecular weight of 375.38 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate is sourced from PubChem (CID 127045111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).