(E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid

C18H15N3O2 — CID 52932002

IUPAC(E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid
SMILESC/C(=C\c1cccc(Nc2cnc3ccccc3n2)c1)C(=O)O
InChIInChI=1S/C18H15N3O2/c1-12(18(22)23)9-13-5-4-6-14(10-13)20-17-11-19-15-7-2-3-8-16(15)21-17/h2-11H,1H3,(H,20,21)(H,22,23)/b12-9+
InChIKeyCOZNIJCLDGMSLH-FMIVXFBMSA-N
MW305.34 g/mol
LogP3.86
Rot. Bonds4

About (E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid

(E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid (PubChem CID 52932002) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is (E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid
PubChem CID52932002
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name(E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid
SMILESC/C(=C\c1cccc(Nc2cnc3ccccc3n2)c1)C(=O)O
InChIInChI=1S/C18H15N3O2/c1-12(18(22)23)9-13-5-4-6-14(10-13)20-17-11-19-15-7-2-3-8-16(15)21-17/h2-11H,1H3,(H,20,21)(H,22,23)/b12-9+
InChIKeyCOZNIJCLDGMSLH-FMIVXFBMSA-N
XLogP3.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid (CID 52932002) is (E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid is C/C(=C\c1cccc(Nc2cnc3ccccc3n2)c1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid?
The InChIKey is COZNIJCLDGMSLH-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-12(18(22)23)9-13-5-4-6-14(10-13)20-17-11-19-15-7-2-3-8-16(15)21-17/h2-11H,1H3,(H,20,21)(H,22,23)/b12-9+.
What are the key properties of (E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid?
(E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid has a molecular weight of 305.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[3-(quinoxalin-2-ylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 52932002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).