[4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate

C17H18FNO5 — CID 170829206

IUPAC[4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(C(O)C(O)CN)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO5/c1-23-15-8-11(16(21)13(20)9-19)4-7-14(15)24-17(22)10-2-5-12(18)6-3-10/h2-8,13,16,20-21H,9,19H2,1H3
InChIKeyIGNQIUAGSNGXAL-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.41
Rot. Bonds6

About [4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate

[4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 170829206) has the molecular formula C17H18FNO5 and a molecular weight of 335.33 g/mol. Its IUPAC name is [4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate
PubChem CID170829206
Molecular FormulaC17H18FNO5
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name[4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(C(O)C(O)CN)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO5/c1-23-15-8-11(16(21)13(20)9-19)4-7-14(15)24-17(22)10-2-5-12(18)6-3-10/h2-8,13,16,20-21H,9,19H2,1H3
InChIKeyIGNQIUAGSNGXAL-UHFFFAOYSA-N
XLogP1.41
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2916065
3-amino-1-(3-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827972
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
[4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate
CID 53242446
1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91733630
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91737004
3-amino-1-(3,4-dimethoxyphenyl)-2-phenylpropan-1-ol
CID 65186149
1-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)ethanol
CID 60797865
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 71712575
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate?
The IUPAC name of [4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate (CID 170829206) is [4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate is COc1cc(C(O)C(O)CN)ccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate?
The InChIKey is IGNQIUAGSNGXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO5/c1-23-15-8-11(16(21)13(20)9-19)4-7-14(15)24-17(22)10-2-5-12(18)6-3-10/h2-8,13,16,20-21H,9,19H2,1H3.
What are the key properties of [4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate?
[4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 335.33 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 170829206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).