2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C38H33Cl3F6O8 — CID 158148426

About 2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 158148426) has the molecular formula C38H33Cl3F6O8 and a molecular weight of 838.02 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: 2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 158148426
• Molecular Formula: C38H33Cl3F6O8
• Molecular Weight: 838.02 g/mol
• Exact Mass: 836.11
• IUPAC Name: 2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1CCl.CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(F)(F)F)cc1Cl.Oc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C19H16ClF3O4.C12H13ClO3.C7H4ClF3O/c1-25-11-15(18(24)26-2)14-6-4-3-5-12(14)10-27-17-8-7-13(9-16(17)20)19(21,22)23;1-15-8-11(12(14)16-2)10-6-4-3-5-9(10)7-13;8-5-3-4(7(9,10)11)1-2-6(5)12/h3-9,11H,10H2,1-2H3;3-6,8H,7H2,1-2H3;1-3,12H/b15-11+;11-8+
• InChIKey: FUUKZFQYIDVHQT-OVBDEYRLSA-N
• XLogP: 10.75
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.02
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of 2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 158148426) is 2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for 2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for 2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1CCl.CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(F)(F)F)cc1Cl.Oc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of 2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is FUUKZFQYIDVHQT-OVBDEYRLSA-N. The full InChI is InChI=1S/C19H16ClF3O4.C12H13ClO3.C7H4ClF3O/c1-25-11-15(18(24)26-2)14-6-4-3-5-12(14)10-27-17-8-7-13(9-16(17)20)19(21,22)23;1-15-8-11(12(14)16-2)10-6-4-3-5-9(10)7-13;8-5-3-4(7(9,10)11)1-2-6(5)12/h3-9,11H,10H2,1-2H3;3-6,8H,7H2,1-2H3;1-3,12H/b15-11+;11-8+;.

What are the key properties of 2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 838.02 g/mol, XLogP of 10.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 158148426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).