4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid

C21H24N2O5 — CID 169098182

IUPAC4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid
SMILESCOc1cc(C(=O)/C=C/c2nc(C)c(C)nc2C)ccc1OCCCC(=O)O
InChIInChI=1S/C21H24N2O5/c1-13-14(2)23-17(15(3)22-13)8-9-18(24)16-7-10-19(20(12-16)27-4)28-11-5-6-21(25)26/h7-10,12H,5-6,11H2,1-4H3,(H,25,26)/b9-8+
InChIKeyDWCQDGQXYDDNHJ-CMDGGOBGSA-N
MW384.43 g/mol
LogP3.55
Rot. Bonds9

About 4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid

4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid (PubChem CID 169098182) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid
PubChem CID169098182
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid
SMILESCOc1cc(C(=O)/C=C/c2nc(C)c(C)nc2C)ccc1OCCCC(=O)O
InChIInChI=1S/C21H24N2O5/c1-13-14(2)23-17(15(3)22-13)8-9-18(24)16-7-10-19(20(12-16)27-4)28-11-5-6-21(25)26/h7-10,12H,5-6,11H2,1-4H3,(H,25,26)/b9-8+
InChIKeyDWCQDGQXYDDNHJ-CMDGGOBGSA-N
XLogP3.55
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid (CID 169098182) is 4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid is COc1cc(C(=O)/C=C/c2nc(C)c(C)nc2C)ccc1OCCCC(=O)O.
What is the InChIKey of 4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid?
The InChIKey is DWCQDGQXYDDNHJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13-14(2)23-17(15(3)22-13)8-9-18(24)16-7-10-19(20(12-16)27-4)28-11-5-6-21(25)26/h7-10,12H,5-6,11H2,1-4H3,(H,25,26)/b9-8+.
What are the key properties of 4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid?
4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid is sourced from PubChem (CID 169098182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).