[3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate

C19H17N3O2 — CID 70497493

IUPAC[3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate
SMILESC=CCc1c(OC(=O)C(=C)C)cccc1-n1nc2ccccc2n1
InChIInChI=1S/C19H17N3O2/c1-4-8-14-17(11-7-12-18(14)24-19(23)13(2)3)22-20-15-9-5-6-10-16(15)21-22/h4-7,9-12H,1-2,8H2,3H3
InChIKeyFOYRIHDGCNIRIC-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.63
Rot. Bonds5

About [3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate

[3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate (PubChem CID 70497493) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is [3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate
PubChem CID70497493
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name[3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate
SMILESC=CCc1c(OC(=O)C(=C)C)cccc1-n1nc2ccccc2n1
InChIInChI=1S/C19H17N3O2/c1-4-8-14-17(11-7-12-18(14)24-19(23)13(2)3)22-20-15-9-5-6-10-16(15)21-22/h4-7,9-12H,1-2,8H2,3H3
InChIKeyFOYRIHDGCNIRIC-UHFFFAOYSA-N
XLogP3.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-phenylbenzotriazol-4-yl) 2-methylprop-2-enoate
CID 175263872
[4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate
CID 145007464
naphthalen-1-yl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174897814
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
(2-ethenylphenyl) 2-methylprop-2-enoate
CID 19607397
N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide
CID 66661074
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 171768375
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
2-[2-(5-chlorobenzotriazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 174466915
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
[8-(benzotriazol-2-yl)-7-hydroxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 22964457
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979

Frequently Asked Questions

What is the IUPAC name of [3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate (CID 70497493) is [3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate is C=CCc1c(OC(=O)C(=C)C)cccc1-n1nc2ccccc2n1.
What is the InChIKey of [3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate?
The InChIKey is FOYRIHDGCNIRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-4-8-14-17(11-7-12-18(14)24-19(23)13(2)3)22-20-15-9-5-6-10-16(15)21-22/h4-7,9-12H,1-2,8H2,3H3.
What are the key properties of [3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate?
[3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 70497493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).