(2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate

C23H19NO3 — CID 110494883

IUPAC(2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate
SMILESCc1nc2cc(OC(=O)CC(c3ccccc3)c3ccccc3)ccc2o1
InChIInChI=1S/C23H19NO3/c1-16-24-21-14-19(12-13-22(21)26-16)27-23(25)15-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,20H,15H2,1H3
InChIKeyBQFPNPZQNGNKOL-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.26
Rot. Bonds5

About (2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate

(2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate (PubChem CID 110494883) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate
PubChem CID110494883
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name(2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate
SMILESCc1nc2cc(OC(=O)CC(c3ccccc3)c3ccccc3)ccc2o1
InChIInChI=1S/C23H19NO3/c1-16-24-21-14-19(12-13-22(21)26-16)27-23(25)15-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,20H,15H2,1H3
InChIKeyBQFPNPZQNGNKOL-UHFFFAOYSA-N
XLogP5.26
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 ≤ 55.26
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-methyl-1,3-benzoxazol-5-yl) furan-2-carboxylate
CID 110494861
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 171877909
3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 116942843
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 176938802
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 145041643
(2-methyl-1,3-benzoxazol-5-yl) N-(4-chlorophenyl)carbamate
CID 110494897
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide
CID 85484955
(2R)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-phenoxybutanamide
CID 30035442
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775538

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate?
The IUPAC name of (2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate (CID 110494883) is (2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate is Cc1nc2cc(OC(=O)CC(c3ccccc3)c3ccccc3)ccc2o1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate?
The InChIKey is BQFPNPZQNGNKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-16-24-21-14-19(12-13-22(21)26-16)27-23(25)15-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,20H,15H2,1H3.
What are the key properties of (2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate?
(2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate has a molecular weight of 357.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-5-yl) 3,3-diphenylpropanoate is sourced from PubChem (CID 110494883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).