2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate

C23H22F15NO4 — CID 57031908

IUPAC2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate
SMILESO=C(OCC(O)CO)c1ccc(NCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C23H22F15NO4/c24-17(25,18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38)9-3-1-2-4-10-39-14-7-5-13(6-8-14)16(42)43-12-15(41)11-40/h3,5-9,15,39-41H,1-2,4,10-12H2
InChIKeyGIDULTKZYKTKJS-UHFFFAOYSA-N
MW661.40 g/mol
LogP6.71
Rot. Bonds16

About 2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate

2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate (PubChem CID 57031908) has the molecular formula C23H22F15NO4 and a molecular weight of 661.40 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate
PubChem CID57031908
Molecular FormulaC23H22F15NO4
Molecular Weight661.40 g/mol
Exact Mass661.13
IUPAC Name2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate
SMILESO=C(OCC(O)CO)c1ccc(NCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C23H22F15NO4/c24-17(25,18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38)9-3-1-2-4-10-39-14-7-5-13(6-8-14)16(42)43-12-15(41)11-40/h3,5-9,15,39-41H,1-2,4,10-12H2
InChIKeyGIDULTKZYKTKJS-UHFFFAOYSA-N
XLogP6.71
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.40
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410
3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid
CID 163432105
[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate
CID 13255327
1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate
CID 54024606
2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate
CID 20536504
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
CID 101131908
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
ethyl 11-[4-(2,3-dihydroxypropylcarbamoyl)anilino]undecanoate
CID 21163264
2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate
CID 160769288

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate?
The IUPAC name of 2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate (CID 57031908) is 2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate?
The canonical SMILES for 2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate is O=C(OCC(O)CO)c1ccc(NCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate?
The InChIKey is GIDULTKZYKTKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F15NO4/c24-17(25,18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38)9-3-1-2-4-10-39-14-7-5-13(6-8-14)16(42)43-12-15(41)11-40/h3,5-9,15,39-41H,1-2,4,10-12H2.
What are the key properties of 2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate?
2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate has a molecular weight of 661.40 g/mol, XLogP of 6.71, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate is sourced from PubChem (CID 57031908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).