[4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate

C22H23NO3 — CID 59705629

IUPAC[4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2nc3cc(C(C)(C)CC)ccc3o2)cc1
InChIInChI=1S/C22H23NO3/c1-6-22(4,5)16-9-12-19-18(13-16)23-20(26-19)15-7-10-17(11-8-15)25-21(24)14(2)3/h7-13H,2,6H2,1,3-5H3
InChIKeyCOMQDHAIBGMIGD-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.66
Rot. Bonds5

About [4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate

[4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 59705629) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is [4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate
PubChem CID59705629
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name[4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2nc3cc(C(C)(C)CC)ccc3o2)cc1
InChIInChI=1S/C22H23NO3/c1-6-22(4,5)16-9-12-19-18(13-16)23-20(26-19)15-7-10-17(11-8-15)25-21(24)14(2)3/h7-13H,2,6H2,1,3-5H3
InChIKeyCOMQDHAIBGMIGD-UHFFFAOYSA-N
XLogP5.66
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[4-(1,3-benzoxazol-2-yl)phenyl] 2-methylprop-2-enoate;2-[4-[(4-ethenylphenyl)methoxy]phenyl]-1,3-benzoxazole;2-[4-[(4-ethenylphenyl)methoxy]phenyl]-5-(2-methylbutan-2-yl)-1,3-benzoxazole;[2-hydroxy-3-[4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenoxy]propyl] 2-methylprop-2-enoate;[4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate
CID 162174567
2-(2-methylbutan-2-yl)-6-[4-(2-methylbutan-2-yl)phenyl]-[1,3]oxazolo[4,5-f][1,3]benzoxazole
CID 70925191
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17172258
4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline
CID 67333199
4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3877415
[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 167317201
2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid
CID 82036585
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11688381
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide
CID 30308147
2-(4-tert-butylphenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 17274732
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 68830864
[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 170064878

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate (CID 59705629) is [4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2nc3cc(C(C)(C)CC)ccc3o2)cc1.
What is the InChIKey of [4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is COMQDHAIBGMIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-6-22(4,5)16-9-12-19-18(13-16)23-20(26-19)15-7-10-17(11-8-15)25-21(24)14(2)3/h7-13H,2,6H2,1,3-5H3.
What are the key properties of [4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate?
[4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 349.43 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59705629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).