3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid

C15H13NO3 — CID 169143761

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid
SMILESC=C/C=C(\C=C/C)c1onc2ccc(C(=O)O)cc12
InChIInChI=1S/C15H13NO3/c1-3-5-10(6-4-2)14-12-9-11(15(17)18)7-8-13(12)16-19-14/h3-9H,1H2,2H3,(H,17,18)/b6-4-,10-5+
InChIKeyWACPMXUCBWJOGN-KNVSICBPSA-N
MW255.27 g/mol
LogP3.67
Rot. Bonds4

About 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid

3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid (PubChem CID 169143761) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid
PubChem CID169143761
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid
SMILESC=C/C=C(\C=C/C)c1onc2ccc(C(=O)O)cc12
InChIInChI=1S/C15H13NO3/c1-3-5-10(6-4-2)14-12-9-11(15(17)18)7-8-13(12)16-19-14/h3-9H,1H2,2H3,(H,17,18)/b6-4-,10-5+
InChIKeyWACPMXUCBWJOGN-KNVSICBPSA-N
XLogP3.67
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid (CID 169143761) is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid is C=C/C=C(\C=C/C)c1onc2ccc(C(=O)O)cc12.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid?
The InChIKey is WACPMXUCBWJOGN-KNVSICBPSA-N. The full InChI is InChI=1S/C15H13NO3/c1-3-5-10(6-4-2)14-12-9-11(15(17)18)7-8-13(12)16-19-14/h3-9H,1H2,2H3,(H,17,18)/b6-4-,10-5+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid?
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,1-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 169143761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).