2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate

C24H20ClN3O5 — CID 74061764

IUPAC2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCCOc2ccc(-n3nc4ccc(Cl)cc4n3)c(O)c2)cc1
InChIInChI=1S/C24H20ClN3O5/c1-31-18-6-2-16(3-7-18)4-11-24(30)33-13-12-32-19-8-10-22(23(29)15-19)28-26-20-9-5-17(25)14-21(20)27-28/h2-11,14-15,29H,12-13H2,1H3
InChIKeyDAIQQYHPAYRGMC-UHFFFAOYSA-N
MW465.89 g/mol
LogP4.42
Rot. Bonds8

About 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate

2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 74061764) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID74061764
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Name2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCCOc2ccc(-n3nc4ccc(Cl)cc4n3)c(O)c2)cc1
InChIInChI=1S/C24H20ClN3O5/c1-31-18-6-2-16(3-7-18)4-11-24(30)33-13-12-32-19-8-10-22(23(29)15-19)28-26-20-9-5-17(25)14-21(20)27-28/h2-11,14-15,29H,12-13H2,1H3
InChIKeyDAIQQYHPAYRGMC-UHFFFAOYSA-N
XLogP4.42
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate (CID 74061764) is 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCCOc2ccc(-n3nc4ccc(Cl)cc4n3)c(O)c2)cc1.
What is the InChIKey of 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is DAIQQYHPAYRGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-31-18-6-2-16(3-7-18)4-11-24(30)33-13-12-32-19-8-10-22(23(29)15-19)28-26-20-9-5-17(25)14-21(20)27-28/h2-11,14-15,29H,12-13H2,1H3.
What are the key properties of 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate?
2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 465.89 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 74061764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).