methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate

C16H15NO3 — CID 129309307

IUPACmethyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate
SMILESC=C/C=C\C(=C/C)c1nc2cc(C(=O)OC)ccc2o1
InChIInChI=1S/C16H15NO3/c1-4-6-7-11(5-2)15-17-13-10-12(16(18)19-3)8-9-14(13)20-15/h4-10H,1H2,2-3H3/b7-6-,11-5+
InChIKeyGLWXSGGBSPQPOB-TUKAJDRUSA-N
MW269.30 g/mol
LogP3.76
Rot. Bonds4

About methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate

methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate (PubChem CID 129309307) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate
PubChem CID129309307
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Namemethyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate
SMILESC=C/C=C\C(=C/C)c1nc2cc(C(=O)OC)ccc2o1
InChIInChI=1S/C16H15NO3/c1-4-6-7-11(5-2)15-17-13-10-12(16(18)19-3)8-9-14(13)20-15/h4-10H,1H2,2-3H3/b7-6-,11-5+
InChIKeyGLWXSGGBSPQPOB-TUKAJDRUSA-N
XLogP3.76
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
CID 71657876
methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate
CID 19384301
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235
methyl 2-methoxyindazole-6-carboxylate
CID 141268418
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
methyl phenazine-2-carboxylate
CID 617185

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate (CID 129309307) is methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate is C=C/C=C\C(=C/C)c1nc2cc(C(=O)OC)ccc2o1.
What is the InChIKey of methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate?
The InChIKey is GLWXSGGBSPQPOB-TUKAJDRUSA-N. The full InChI is InChI=1S/C16H15NO3/c1-4-6-7-11(5-2)15-17-13-10-12(16(18)19-3)8-9-14(13)20-15/h4-10H,1H2,2-3H3/b7-6-,11-5+.
What are the key properties of methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate?
methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 129309307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).