(E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid

C17H17N3O3 — CID 167819190

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid
SMILESCCCn1cncc1/C=C(\CC(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C17H17N3O3/c1-2-7-20-11-18-10-13(20)8-12(9-16(21)22)17-19-14-5-3-4-6-15(14)23-17/h3-6,8,10-11H,2,7,9H2,1H3,(H,21,22)/b12-8+
InChIKeyVBROMPCSYYBTNT-XYOKQWHBSA-N
MW311.34 g/mol
LogP3.45
Rot. Bonds6

About (E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid

(E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid (PubChem CID 167819190) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid
PubChem CID167819190
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid
SMILESCCCn1cncc1/C=C(\CC(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C17H17N3O3/c1-2-7-20-11-18-10-13(20)8-12(9-16(21)22)17-19-14-5-3-4-6-15(14)23-17/h3-6,8,10-11H,2,7,9H2,1H3,(H,21,22)/b12-8+
InChIKeyVBROMPCSYYBTNT-XYOKQWHBSA-N
XLogP3.45
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid (CID 167819190) is (E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid is CCCn1cncc1/C=C(\CC(=O)O)c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid?
The InChIKey is VBROMPCSYYBTNT-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-7-20-11-18-10-13(20)8-12(9-16(21)22)17-19-14-5-3-4-6-15(14)23-17/h3-6,8,10-11H,2,7,9H2,1H3,(H,21,22)/b12-8+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid?
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid is sourced from PubChem (CID 167819190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).