4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid

C24H26FN2O4+ — CID 178149666

IUPAC4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid
SMILESC=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2ccc(C(=O)O)cc2)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C24H25FN2O4/c1-4-23(28)27-12-11-26(14-17(27)3)15-22(19-6-5-16(2)21(25)13-19)31-20-9-7-18(8-10-20)24(29)30/h4-10,13,22H,1,11-12,14-15H2,2-3H3/p+1/t22-/m1/s1
InChIKeyIEHVDUGMYQRPLL-JOCHJYFZSA-O
MW425.48 g/mol
LogP3.45
Rot. Bonds7

About 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid

4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid (PubChem CID 178149666) has the molecular formula C24H26FN2O4+ and a molecular weight of 425.48 g/mol. Its IUPAC name is 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid
PubChem CID178149666
Molecular FormulaC24H26FN2O4+
Molecular Weight425.48 g/mol
Exact Mass425.19
IUPAC Name4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid
SMILESC=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2ccc(C(=O)O)cc2)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C24H25FN2O4/c1-4-23(28)27-12-11-26(14-17(27)3)15-22(19-6-5-16(2)21(25)13-19)31-20-9-7-18(8-10-20)24(29)30/h4-10,13,22H,1,11-12,14-15H2,2-3H3/p+1/t22-/m1/s1
InChIKeyIEHVDUGMYQRPLL-JOCHJYFZSA-O
XLogP3.45
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid (CID 178149666) is 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid is C=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2ccc(C(=O)O)cc2)c2ccc(C)c(F)c2)CC1.
What is the InChIKey of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid?
The InChIKey is IEHVDUGMYQRPLL-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H25FN2O4/c1-4-23(28)27-12-11-26(14-17(27)3)15-22(19-6-5-16(2)21(25)13-19)31-20-9-7-18(8-10-20)24(29)30/h4-10,13,22H,1,11-12,14-15H2,2-3H3/p+1/t22-/m1/s1.
What are the key properties of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid?
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid has a molecular weight of 425.48 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid is sourced from PubChem (CID 178149666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).