3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid

C18H15N3O3 — CID 171140921

IUPAC3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCOc1nc2ccccc2nc1Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C18H15N3O3/c1-24-18-17(20-14-4-2-3-5-15(14)21-18)19-13-9-6-12(7-10-13)8-11-16(22)23/h2-11H,1H3,(H,19,20)(H,22,23)
InChIKeyJCUBGVNQXJTREO-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.48
Rot. Bonds5

About 3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid

3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 171140921) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid
PubChem CID171140921
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCOc1nc2ccccc2nc1Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C18H15N3O3/c1-24-18-17(20-14-4-2-3-5-15(14)21-18)19-13-9-6-12(7-10-13)8-11-16(22)23/h2-11H,1H3,(H,19,20)(H,22,23)
InChIKeyJCUBGVNQXJTREO-UHFFFAOYSA-N
XLogP3.48
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
CID 85135187
(E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid
CID 88979238
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
(Z)-3-phenylprop-2-enoic acid
CID 5372954
1-[2-methoxy-3-(propan-2-ylamino)quinoxalin-6-yl]-3-phenylurea
CID 86062344
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
azane;3-phenylprop-2-enoic acid
CID 66894546
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid (CID 171140921) is 3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid is COc1nc2ccccc2nc1Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is JCUBGVNQXJTREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-24-18-17(20-14-4-2-3-5-15(14)21-18)19-13-9-6-12(7-10-13)8-11-16(22)23/h2-11H,1H3,(H,19,20)(H,22,23).
What are the key properties of 3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid?
3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 321.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methoxyquinoxalin-2-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 171140921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).