1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

C18H14BrNO3 — CID 9487790

IUPAC1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCc2nc3ccccc3o2)c(Br)c1
InChIInChI=1S/C18H14BrNO3/c1-12-6-7-13(14(19)10-12)8-9-18(21)22-11-17-20-15-4-2-3-5-16(15)23-17/h2-10H,11H2,1H3/b9-8+
InChIKeyPHPUHEJILCPNFP-CMDGGOBGSA-N
MW372.22 g/mol
LogP4.66
Rot. Bonds4

About 1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (PubChem CID 9487790) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
PubChem CID9487790
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCc2nc3ccccc3o2)c(Br)c1
InChIInChI=1S/C18H14BrNO3/c1-12-6-7-13(14(19)10-12)8-9-18(21)22-11-17-20-15-4-2-3-5-16(15)23-17/h2-10H,11H2,1H3/b9-8+
InChIKeyPHPUHEJILCPNFP-CMDGGOBGSA-N
XLogP4.66
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9458255
1,3-benzoxazol-2-ylmethyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 9459221
1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457610
1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 9485089
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881484
2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone
CID 81472639
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 18275026
(3,4-dichlorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30129372
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 9061162

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (CID 9487790) is 1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCc2nc3ccccc3o2)c(Br)c1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The InChIKey is PHPUHEJILCPNFP-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-12-6-7-13(14(19)10-12)8-9-18(21)22-11-17-20-15-4-2-3-5-16(15)23-17/h2-10H,11H2,1H3/b9-8+.
What are the key properties of 1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate has a molecular weight of 372.22 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 9487790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).