1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate

C38H38N6O6 — CID 174980898

About 1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate

1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate (PubChem CID 174980898) has the molecular formula C38H38N6O6 and a molecular weight of 674.76 g/mol. Its IUPAC name is 1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate.

Molecular Properties

• Compound Name: 1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate
• PubChem CID: 174980898
• Molecular Formula: C38H38N6O6
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.29
• IUPAC Name: 1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate
• SMILES: C=C(C)C(=O)OC(CCC)c1ccc(O)c(-n2nc3ccccc3n2)c1.C=CC(=O)OC(CC)c1ccc(O)c(-n2nc3ccccc3n2)c1
• InChI: InChI=1S/C20H21N3O3.C18H17N3O3/c1-4-7-19(26-20(25)13(2)3)14-10-11-18(24)17(12-14)23-21-15-8-5-6-9-16(15)22-23;1-3-17(24-18(23)4-2)12-9-10-16(22)15(11-12)21-19-13-7-5-6-8-14(13)20-21/h5-6,8-12,19,24H,2,4,7H2,1,3H3;4-11,17,22H,2-3H2,1H3
• InChIKey: OAIOQUWYHVLJMK-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 154.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate?

The IUPAC name of 1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate (CID 174980898) is 1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate.

What is the SMILES notation for 1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate?

The canonical SMILES for 1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate is C=C(C)C(=O)OC(CCC)c1ccc(O)c(-n2nc3ccccc3n2)c1.C=CC(=O)OC(CC)c1ccc(O)c(-n2nc3ccccc3n2)c1.

What is the InChIKey of 1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate?

The InChIKey is OAIOQUWYHVLJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3.C18H17N3O3/c1-4-7-19(26-20(25)13(2)3)14-10-11-18(24)17(12-14)23-21-15-8-5-6-9-16(15)22-23;1-3-17(24-18(23)4-2)12-9-10-16(22)15(11-12)21-19-13-7-5-6-8-14(13)20-21/h5-6,8-12,19,24H,2,4,7H2,1,3H3;4-11,17,22H,2-3H2,1H3.

What are the key properties of 1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate?

1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate has a molecular weight of 674.76 g/mol, XLogP of 7.39, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate is sourced from PubChem (CID 174980898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).