5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride

C38H34B2Cl5F3N2O6 — CID 172945965

About 5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride

5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride (PubChem CID 172945965) has the molecular formula C38H34B2Cl5F3N2O6 and a molecular weight of 870.58 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride
• PubChem CID: 172945965
• Molecular Formula: C38H34B2Cl5F3N2O6
• Molecular Weight: 870.58 g/mol
• Exact Mass: 868.10
• IUPAC Name: 5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride
• SMILES: C=C(c1ccc(Cl)c(Cl)c1)C(F)(F)F.CC1(C)OB(O)c2ccc(/C(Cl)=N/O)cc21.CC1(C)OB(O)c2ccc(C3=NOC(C)(c4ccc(Cl)c(Cl)c4)C3)cc21
• InChI: InChI=1S/C19H18BCl2NO3.C10H11BClNO3.C9H5Cl2F3/c1-18(2)13-8-11(4-6-14(13)20(24)25-18)17-10-19(3,26-23-17)12-5-7-15(21)16(22)9-12;1-10(2)7-5-6(9(12)13-15)3-4-8(7)11(14)16-10;1-5(9(12,13)14)6-2-3-7(10)8(11)4-6/h4-9,24H,10H2,1-3H3;3-5,14-15H,1-2H3;2-4H,1H2/b;13-9-
• InChIKey: GMABQRXLMNJAJA-RXUPWZHNSA-N
• XLogP: 9.57
• TPSA: 113.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.58
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride?

The IUPAC name of 5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride (CID 172945965) is 5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride.

What is the SMILES notation for 5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride?

The canonical SMILES for 5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride is C=C(c1ccc(Cl)c(Cl)c1)C(F)(F)F.CC1(C)OB(O)c2ccc(/C(Cl)=N/O)cc21.CC1(C)OB(O)c2ccc(C3=NOC(C)(c4ccc(Cl)c(Cl)c4)C3)cc21.

What is the InChIKey of 5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride?

The InChIKey is GMABQRXLMNJAJA-RXUPWZHNSA-N. The full InChI is InChI=1S/C19H18BCl2NO3.C10H11BClNO3.C9H5Cl2F3/c1-18(2)13-8-11(4-6-14(13)20(24)25-18)17-10-19(3,26-23-17)12-5-7-15(21)16(22)9-12;1-10(2)7-5-6(9(12)13-15)3-4-8(7)11(14)16-10;1-5(9(12,13)14)6-2-3-7(10)8(11)4-6/h4-9,24H,10H2,1-3H3;3-5,14-15H,1-2H3;2-4H,1H2/b;13-9-;.

What are the key properties of 5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride?

5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride has a molecular weight of 870.58 g/mol, XLogP of 9.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride is sourced from PubChem (CID 172945965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).