methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate

C20H16BrNO3 — CID 59132779

IUPACmethyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIInChI=1S/C20H16BrNO3/c1-3-5-13(12-19(23)24-2)14-8-9-18-17(11-14)22-20(25-18)15-6-4-7-16(21)10-15/h4,6-11,13H,12H2,1-2H3
InChIKeyUWJXLNSTAHBCJA-UHFFFAOYSA-N
MW398.26 g/mol
LogP4.93
Rot. Bonds4

About methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate

methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate (PubChem CID 59132779) has the molecular formula C20H16BrNO3 and a molecular weight of 398.26 g/mol. Its IUPAC name is methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate
PubChem CID59132779
Molecular FormulaC20H16BrNO3
Molecular Weight398.26 g/mol
Exact Mass397.03
IUPAC Namemethyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIInChI=1S/C20H16BrNO3/c1-3-5-13(12-19(23)24-2)14-8-9-18-17(11-14)22-20(25-18)15-6-4-7-16(21)10-15/h4,6-11,13H,12H2,1-2H3
InChIKeyUWJXLNSTAHBCJA-UHFFFAOYSA-N
XLogP4.93
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid
CID 159921722
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid
CID 142779797
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 29244185
5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23989159
3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3361312
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide
CID 1348510
3-methyl-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 23766038
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
CID 23097878
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-(4-tert-butylphenoxy)acetamide
CID 21211486
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17116927
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]prop-2-enamide
CID 27235881

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate?
The IUPAC name of methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate (CID 59132779) is methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate.
What is the SMILES notation for methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate?
The canonical SMILES for methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc2oc(-c3cccc(Br)c3)nc2c1.
What is the InChIKey of methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate?
The InChIKey is UWJXLNSTAHBCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO3/c1-3-5-13(12-19(23)24-2)14-8-9-18-17(11-14)22-20(25-18)15-6-4-7-16(21)10-15/h4,6-11,13H,12H2,1-2H3.
What are the key properties of methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate?
methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate has a molecular weight of 398.26 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate is sourced from PubChem (CID 59132779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).