(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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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid
CID 7802637
(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid
CID 9038605
3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid
CID 73247247
5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid
CID 136543079
(Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid
CID 47046259
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
CID 135574262
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
CID 7504648
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 6212513
(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid
CID 9038448
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromo-3-nitrophenyl)but-3-enoic acid
CID 9038339
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate
CID 8900509
2-[(E)-oct-4-en-4-yl]-1,3-benzoxazole
CID 102043111

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).