(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid

C19H13N3O3 — CID 9038605

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid
SMILESO=C(O)C/C(=C\c1cnc2ccccc2n1)c1nc2ccccc2o1
InChIInChI=1S/C19H13N3O3/c23-18(24)10-12(19-22-16-7-3-4-8-17(16)25-19)9-13-11-20-14-5-1-2-6-15(14)21-13/h1-9,11H,10H2,(H,23,24)/b12-9+
InChIKeySNOTWDCXQMRGFW-FMIVXFBMSA-N
MW331.33 g/mol
LogP3.79
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid

(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid (PubChem CID 9038605) has the molecular formula C19H13N3O3 and a molecular weight of 331.33 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid
PubChem CID9038605
Molecular FormulaC19H13N3O3
Molecular Weight331.33 g/mol
Exact Mass331.10
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid
SMILESO=C(O)C/C(=C\c1cnc2ccccc2n1)c1nc2ccccc2o1
InChIInChI=1S/C19H13N3O3/c23-18(24)10-12(19-22-16-7-3-4-8-17(16)25-19)9-13-11-20-14-5-1-2-6-15(14)21-13/h1-9,11H,10H2,(H,23,24)/b12-9+
InChIKeySNOTWDCXQMRGFW-FMIVXFBMSA-N
XLogP3.79
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid 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

(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid
CID 7802637
(Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
CID 74766407
5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid
CID 136543079
(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-(3-propylimidazol-4-yl)but-3-enoic acid
CID 167819190
(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-(4-bromo-3-nitrophenyl)but-3-enoic acid
CID 9038339
(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid
CID 9038448
3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid
CID 73247247
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate
CID 7986829
(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)but-3-enoic acid
CID 9038559

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid (CID 9038605) is (E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid is O=C(O)C/C(=C\c1cnc2ccccc2n1)c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid?
The InChIKey is SNOTWDCXQMRGFW-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H13N3O3/c23-18(24)10-12(19-22-16-7-3-4-8-17(16)25-19)9-13-11-20-14-5-1-2-6-15(14)21-13/h1-9,11H,10H2,(H,23,24)/b12-9+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid?
(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid has a molecular weight of 331.33 g/mol, XLogP of 3.79, 4 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-quinoxalin-2-ylbut-3-enoic acid is sourced from PubChem (CID 9038605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).