2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate

C26H25N3O5 — CID 20710201

IUPAC2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc2nn(-c3cc4ccccc4cc3OC(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C26H25N3O5/c1-5-24(30)32-13-12-17-10-11-20-21(14-17)28-29(27-20)22-15-18-8-6-7-9-19(18)16-23(22)33-25(31)34-26(2,3)4/h5-11,14-16H,1,12-13H2,2-4H3
InChIKeyKNXGXVPOCJLHQJ-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.16
Rot. Bonds6

About 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate

2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate (PubChem CID 20710201) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate
PubChem CID20710201
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc2nn(-c3cc4ccccc4cc3OC(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C26H25N3O5/c1-5-24(30)32-13-12-17-10-11-20-21(14-17)28-29(27-20)22-15-18-8-6-7-9-19(18)16-23(22)33-25(31)34-26(2,3)4/h5-11,14-16H,1,12-13H2,2-4H3
InChIKeyKNXGXVPOCJLHQJ-UHFFFAOYSA-N
XLogP5.16
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate with MolForge

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Related Compounds

2-(2-hydroxybenzotriazol-5-yl)ethyl prop-2-enoate
CID 19078866
[2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate
CID 20702912
2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate
CID 139631334
3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate
CID 22034026
2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate
CID 141065796
tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
CID 15475804
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate
CID 171768470
tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
CID 20702877
[2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate;tert-butyl (3-oxo-2-quinoxalin-2-ylinden-1-yl) carbonate;tert-butyl (2-quinolin-2-yl-1-benzothiophen-3-yl) carbonate;tert-butyl (2-quinoxalin-2-yl-1-benzofuran-3-yl) carbonate;tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate;methane;2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate;trimethyl-[(2-quinolin-2-yl-1-benzothiophen-3-yl)oxy]silane
CID 158688439
(2-hydroxy-2-naphthalen-2-yloxyethyl) prop-2-enoate
CID 118222401
2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate
CID 139707339
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate?
The IUPAC name of 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate (CID 20710201) is 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc2nn(-c3cc4ccccc4cc3OC(=O)OC(C)(C)C)nc2c1.
What is the InChIKey of 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate?
The InChIKey is KNXGXVPOCJLHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-5-24(30)32-13-12-17-10-11-20-21(14-17)28-29(27-20)22-15-18-8-6-7-9-19(18)16-23(22)33-25(31)34-26(2,3)4/h5-11,14-16H,1,12-13H2,2-4H3.
What are the key properties of 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate?
2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate has a molecular weight of 459.50 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate is sourced from PubChem (CID 20710201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).