3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride

C44H41FN6O8 — CID 159033602

IUPAC3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride
SMILESC=C(C)C(=O)OCCOC(=O)CCc1ccc(O)c(-n2nc3cc4ccccc4cc3n2)c1.F.O=C(O)CCc1ccc(O)c(-n2nc3cc4ccccc4cc3n2)c1.[H][2H]
InChIInChI=1S/C25H23N3O5.C19H15N3O3.FH.H2/c1-16(2)25(31)33-12-11-32-24(30)10-8-17-7-9-23(29)22(13-17)28-26-20-14-18-5-3-4-6-19(18)15-21(20)27-28;23-18-7-5-12(6-8-19(24)25)9-17(18)22-20-15-10-13-3-1-2-4-14(13)11-16(15)21-22;;/h3-7,9,13-15,29H,1,8,10-12H2,2H3;1-5,7,9-11,23H,6,8H2,(H,24,25);2*1H/i;;;1+1
InChIKeyJVEMIVHRWZXOMZ-SGNQUONSSA-N
MW801.85 g/mol
LogP7.57
Rot. Bonds12

About 3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride

3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride (PubChem CID 159033602) has the molecular formula C44H41FN6O8 and a molecular weight of 801.85 g/mol. Its IUPAC name is 3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride.

Molecular Properties

Compound Name3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride
PubChem CID159033602
Molecular FormulaC44H41FN6O8
Molecular Weight801.85 g/mol
Exact Mass801.30
IUPAC Name3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride
SMILESC=C(C)C(=O)OCCOC(=O)CCc1ccc(O)c(-n2nc3cc4ccccc4cc3n2)c1.F.O=C(O)CCc1ccc(O)c(-n2nc3cc4ccccc4cc3n2)c1.[H][2H]
InChIInChI=1S/C25H23N3O5.C19H15N3O3.FH.H2/c1-16(2)25(31)33-12-11-32-24(30)10-8-17-7-9-23(29)22(13-17)28-26-20-14-18-5-3-4-6-19(18)15-21(20)27-28;23-18-7-5-12(6-8-19(24)25)9-17(18)22-20-15-10-13-3-1-2-4-14(13)11-16(15)21-22;;/h3-7,9,13-15,29H,1,8,10-12H2,2H3;1-5,7,9-11,23H,6,8H2,(H,24,25);2*1H/i;;;1+1
InChIKeyJVEMIVHRWZXOMZ-SGNQUONSSA-N
XLogP7.57
TPSA191.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.85
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-eneperoxoate
CID 89499220
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
3-[3-(4-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 151598096
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 175051896
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 163666877
4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
[8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate
CID 59858153
2-[3-(benzotriazol-2-yl)-5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]methyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 18474465

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride?
The IUPAC name of 3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride (CID 159033602) is 3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride.
What is the SMILES notation for 3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride?
The canonical SMILES for 3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride is C=C(C)C(=O)OCCOC(=O)CCc1ccc(O)c(-n2nc3cc4ccccc4cc3n2)c1.F.O=C(O)CCc1ccc(O)c(-n2nc3cc4ccccc4cc3n2)c1.[H][2H].
What is the InChIKey of 3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride?
The InChIKey is JVEMIVHRWZXOMZ-SGNQUONSSA-N. The full InChI is InChI=1S/C25H23N3O5.C19H15N3O3.FH.H2/c1-16(2)25(31)33-12-11-32-24(30)10-8-17-7-9-23(29)22(13-17)28-26-20-14-18-5-3-4-6-19(18)15-21(20)27-28;23-18-7-5-12(6-8-19(24)25)9-17(18)22-20-15-10-13-3-1-2-4-14(13)11-16(15)21-22;;/h3-7,9,13-15,29H,1,8,10-12H2,2H3;1-5,7,9-11,23H,6,8H2,(H,24,25);2*1H/i;;;1+1.
What are the key properties of 3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride?
3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride has a molecular weight of 801.85 g/mol, XLogP of 7.57, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride is sourced from PubChem (CID 159033602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).