[4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate

C31H30FN2O5+ — CID 67473815

IUPAC[4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate
SMILESCc1c(OC(=O)c2ccc(F)cc2)ccc(OC(=O)c2ccc(OCC[n+]3ccc(N(C)C)cc3)cc2)c1C
InChIInChI=1S/C31H30FN2O5/c1-21-22(2)29(14-13-28(21)38-30(35)23-5-9-25(32)10-6-23)39-31(36)24-7-11-27(12-8-24)37-20-19-34-17-15-26(16-18-34)33(3)4/h5-18H,19-20H2,1-4H3/q+1
InChIKeyHJPYZXJBYJAVCW-UHFFFAOYSA-N
MW529.59 g/mol
LogP5.31
Rot. Bonds9

About [4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate

[4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate (PubChem CID 67473815) has the molecular formula C31H30FN2O5+ and a molecular weight of 529.59 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate
PubChem CID67473815
Molecular FormulaC31H30FN2O5+
Molecular Weight529.59 g/mol
Exact Mass529.21
IUPAC Name[4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate
SMILESCc1c(OC(=O)c2ccc(F)cc2)ccc(OC(=O)c2ccc(OCC[n+]3ccc(N(C)C)cc3)cc2)c1C
InChIInChI=1S/C31H30FN2O5/c1-21-22(2)29(14-13-28(21)38-30(35)23-5-9-25(32)10-6-23)39-31(36)24-7-11-27(12-8-24)37-20-19-34-17-15-26(16-18-34)33(3)4/h5-18H,19-20H2,1-4H3/q+1
InChIKeyHJPYZXJBYJAVCW-UHFFFAOYSA-N
XLogP5.31
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?
The IUPAC name of [4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate (CID 67473815) is [4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate.
What is the SMILES notation for [4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?
The canonical SMILES for [4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate is Cc1c(OC(=O)c2ccc(F)cc2)ccc(OC(=O)c2ccc(OCC[n+]3ccc(N(C)C)cc3)cc2)c1C.
What is the InChIKey of [4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?
The InChIKey is HJPYZXJBYJAVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN2O5/c1-21-22(2)29(14-13-28(21)38-30(35)23-5-9-25(32)10-6-23)39-31(36)24-7-11-27(12-8-24)37-20-19-34-17-15-26(16-18-34)33(3)4/h5-18H,19-20H2,1-4H3/q+1.
What are the key properties of [4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?
[4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate has a molecular weight of 529.59 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)oxy-2,3-dimethylphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate is sourced from PubChem (CID 67473815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).