(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

C20H19NO3 — CID 110494474

IUPAC(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCc1nc2ccc(OC(=O)/C=C/c3ccc(C(C)C)cc3)cc2o1
InChIInChI=1S/C20H19NO3/c1-13(2)16-7-4-15(5-8-16)6-11-20(22)24-17-9-10-18-19(12-17)23-14(3)21-18/h4-13H,1-3H3/b11-6+
InChIKeyCFWCSIYLFNCAEY-IZZDOVSWSA-N
MW321.38 g/mol
LogP4.88
Rot. Bonds4

About (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 110494474) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID110494474
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCc1nc2ccc(OC(=O)/C=C/c3ccc(C(C)C)cc3)cc2o1
InChIInChI=1S/C20H19NO3/c1-13(2)16-7-4-15(5-8-16)6-11-20(22)24-17-9-10-18-19(12-17)23-14(3)21-18/h4-13H,1-3H3/b11-6+
InChIKeyCFWCSIYLFNCAEY-IZZDOVSWSA-N
XLogP4.88
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.88
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

(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 110494476
(2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate
CID 110494513
5,6,7,8-tetrahydronaphthalen-2-yl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 110493699
(4-acetylphenyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181737
[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 16551636
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 110494779
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19185475
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
(2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate
CID 110494414
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 3680436
propan-2-yl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 67541560
[4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 16551418

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 110494474) is (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is Cc1nc2ccc(OC(=O)/C=C/c3ccc(C(C)C)cc3)cc2o1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is CFWCSIYLFNCAEY-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H19NO3/c1-13(2)16-7-4-15(5-8-16)6-11-20(22)24-17-9-10-18-19(12-17)23-14(3)21-18/h4-13H,1-3H3/b11-6+.
What are the key properties of (2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 321.38 g/mol, XLogP of 4.88, 4 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-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 110494474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).