methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C19H16ClF3O4 — CID 78265180

IUPACmethyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccccc1COc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF3O4/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/h3-9,11H,10H2,1-2H3/b15-11-
InChIKeyMBHXIQDIVCJZTD-PTNGSMBKSA-N
MW400.78 g/mol
LogP5.10
Rot. Bonds6

About methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 78265180) has the molecular formula C19H16ClF3O4 and a molecular weight of 400.78 g/mol. Its IUPAC name is methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID78265180
Molecular FormulaC19H16ClF3O4
Molecular Weight400.78 g/mol
Exact Mass400.07
IUPAC Namemethyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccccc1COc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF3O4/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/h3-9,11H,10H2,1-2H3/b15-11-
InChIKeyMBHXIQDIVCJZTD-PTNGSMBKSA-N
XLogP5.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.78
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 78265180) is methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(\C(=O)OC)c1ccccc1COc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is MBHXIQDIVCJZTD-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H16ClF3O4/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/h3-9,11H,10H2,1-2H3/b15-11-.
What are the key properties of methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 400.78 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 78265180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).