2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid

C19H21N3O4 — CID 173236271

IUPAC2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1C=NOCc1cnc(C)c(C)n1
InChIInChI=1S/C19H21N3O4/c1-12-13(2)22-16(10-20-12)11-26-21-9-15-7-5-6-8-17(15)18(19(23)24)14(3)25-4/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyMCSFUTBWRKAYSV-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.11
Rot. Bonds7

About 2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid

2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid (PubChem CID 173236271) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid.

Molecular Properties

Compound Name2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid
PubChem CID173236271
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1C=NOCc1cnc(C)c(C)n1
InChIInChI=1S/C19H21N3O4/c1-12-13(2)22-16(10-20-12)11-26-21-9-15-7-5-6-8-17(15)18(19(23)24)14(3)25-4/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyMCSFUTBWRKAYSV-UHFFFAOYSA-N
XLogP3.11
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid?
The IUPAC name of 2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid (CID 173236271) is 2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid.
What is the SMILES notation for 2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid?
The canonical SMILES for 2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid is COC(C)=C(C(=O)O)c1ccccc1C=NOCc1cnc(C)c(C)n1.
What is the InChIKey of 2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid?
The InChIKey is MCSFUTBWRKAYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12-13(2)22-16(10-20-12)11-26-21-9-15-7-5-6-8-17(15)18(19(23)24)14(3)25-4/h5-10H,11H2,1-4H3,(H,23,24).
What are the key properties of 2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid?
2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5,6-dimethylpyrazin-2-yl)methoxyiminomethyl]phenyl]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 173236271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).