(2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate

C23H19NO3 — CID 110494619

IUPAC(2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate
SMILESCc1ccc(CCC(=O)Oc2ccc3nc(-c4ccccc4)oc3c2)cc1
InChIInChI=1S/C23H19NO3/c1-16-7-9-17(10-8-16)11-14-22(25)26-19-12-13-20-21(15-19)27-23(24-20)18-5-3-2-4-6-18/h2-10,12-13,15H,11,14H2,1H3
InChIKeySDLVJCBORUZMND-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.34
Rot. Bonds5

About (2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate

(2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate (PubChem CID 110494619) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate
PubChem CID110494619
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name(2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate
SMILESCc1ccc(CCC(=O)Oc2ccc3nc(-c4ccccc4)oc3c2)cc1
InChIInChI=1S/C23H19NO3/c1-16-7-9-17(10-8-16)11-14-22(25)26-19-12-13-20-21(15-19)27-23(24-20)18-5-3-2-4-6-18/h2-10,12-13,15H,11,14H2,1H3
InChIKeySDLVJCBORUZMND-UHFFFAOYSA-N
XLogP5.34
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
CID 110494543
(2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate
CID 110494576
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methylazanium
CID 7339766
methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate
CID 142715876
2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole;methanamine;6-methyl-2-phenyl-1,3-benzoxazole;2-(4-methylphenyl)-6-phenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 162036197
(2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate
CID 110494685
3-[(2-phenyl-1,3-benzoxazol-6-yl)oxy]propan-1-ol
CID 117098273
2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 91678637
(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-3-(4-methoxyphenyl)propanamide
CID 17360136
[2-(4-methoxyphenyl)-1,3-benzoxazol-6-yl]methanol
CID 15629818

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate?
The IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate (CID 110494619) is (2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate.
What is the SMILES notation for (2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate?
The canonical SMILES for (2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate is Cc1ccc(CCC(=O)Oc2ccc3nc(-c4ccccc4)oc3c2)cc1.
What is the InChIKey of (2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate?
The InChIKey is SDLVJCBORUZMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-16-7-9-17(10-8-16)11-14-22(25)26-19-12-13-20-21(15-19)27-23(24-20)18-5-3-2-4-6-18/h2-10,12-13,15H,11,14H2,1H3.
What are the key properties of (2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate?
(2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate has a molecular weight of 357.41 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate is sourced from PubChem (CID 110494619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).