2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate

C26H44FNO4 — CID 20536504

IUPAC2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(O)CO)c(F)c1
InChIInChI=1S/C26H44FNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-22-16-17-24(25(27)19-22)26(31)32-21-23(30)20-29/h16-17,19,23,28-30H,2-15,18,20-21H2,1H3
InChIKeyJWIAYRHUIWJGIE-UHFFFAOYSA-N
MW453.64 g/mol
LogP6.23
Rot. Bonds20

About 2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate

2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate (PubChem CID 20536504) has the molecular formula C26H44FNO4 and a molecular weight of 453.64 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate
PubChem CID20536504
Molecular FormulaC26H44FNO4
Molecular Weight453.64 g/mol
Exact Mass453.33
IUPAC Name2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(O)CO)c(F)c1
InChIInChI=1S/C26H44FNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-22-16-17-24(25(27)19-22)26(31)32-21-23(30)20-29/h16-17,19,23,28-30H,2-15,18,20-21H2,1H3
InChIKeyJWIAYRHUIWJGIE-UHFFFAOYSA-N
XLogP6.23
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.64
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate
CID 57189760
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410
[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate
CID 13255327
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
1-[2-amino-4-(decylamino)phenyl]ethanone
CID 104529025
N-decyl-3-fluoro-4-methylaniline
CID 63488478
1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate
CID 175147784
CID 70563593
CID 70563593
2,3-dihydroxypropyl 5-amino-2-fluorobenzoate
CID 82850980

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate?
The IUPAC name of 2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate (CID 20536504) is 2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate is CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(O)CO)c(F)c1.
What is the InChIKey of 2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate?
The InChIKey is JWIAYRHUIWJGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44FNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-22-16-17-24(25(27)19-22)26(31)32-21-23(30)20-29/h16-17,19,23,28-30H,2-15,18,20-21H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate?
2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate has a molecular weight of 453.64 g/mol, XLogP of 6.23, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate is sourced from PubChem (CID 20536504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).