2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate

C18H16ClN3O4 — CID 21301778

IUPAC2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(-n2n3c4ccc(Cl)cc4n23)c(O)c1
InChIInChI=1S/C18H16ClN3O4/c1-11(2)18(24)26-8-7-25-13-4-6-15(17(23)10-13)21-20-14-5-3-12(19)9-16(14)22(20)21/h3-6,9-10,23H,1,7-8H2,2H3
InChIKeyVIOAKLSACXSACT-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.28
Rot. Bonds6

About 2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate

2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 21301778) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
PubChem CID21301778
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(-n2n3c4ccc(Cl)cc4n23)c(O)c1
InChIInChI=1S/C18H16ClN3O4/c1-11(2)18(24)26-8-7-25-13-4-6-15(17(23)10-13)21-20-14-5-3-12(19)9-16(14)22(20)21/h3-6,9-10,23H,1,7-8H2,2H3
InChIKeyVIOAKLSACXSACT-UHFFFAOYSA-N
XLogP3.28
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate
CID 58969645
[3-[[8-(4-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 58969652
[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
3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate
CID 143071517
2-[2-[3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 118333861
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
2-[2-[2-[2-[2-[2-[2-(4-hydroxy-3-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139769952
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715
2-(3-hydroxy-4-prop-1-en-2-ylphenoxy)ethyl acetate
CID 143230864

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate (CID 21301778) is 2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-n2n3c4ccc(Cl)cc4n23)c(O)c1.
What is the InChIKey of 2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is VIOAKLSACXSACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-11(2)18(24)26-8-7-25-13-4-6-15(17(23)10-13)21-20-14-5-3-12(19)9-16(14)22(20)21/h3-6,9-10,23H,1,7-8H2,2H3.
What are the key properties of 2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate?
2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 373.80 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 21301778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).