methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C22H18Cl3F3O5 — CID 91082039

IUPACmethyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cc(Cl)c(OCC=C(Cl)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H18Cl3F3O5/c1-30-12-16(21(29)31-2)15-6-4-3-5-13(15)11-33-14-9-17(23)20(18(24)10-14)32-8-7-19(25)22(26,27)28/h3-7,9-10,12H,8,11H2,1-2H3
InChIKeyNJKYDSQJGNXVAG-UHFFFAOYSA-N
MW525.73 g/mol
LogP6.80
Rot. Bonds9

About methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 91082039) has the molecular formula C22H18Cl3F3O5 and a molecular weight of 525.73 g/mol. Its IUPAC name is methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID91082039
Molecular FormulaC22H18Cl3F3O5
Molecular Weight525.73 g/mol
Exact Mass524.02
IUPAC Namemethyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cc(Cl)c(OCC=C(Cl)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H18Cl3F3O5/c1-30-12-16(21(29)31-2)15-6-4-3-5-13(15)11-33-14-9-17(23)20(18(24)10-14)32-8-7-19(25)22(26,27)28/h3-7,9-10,12H,8,11H2,1-2H3
InChIKeyNJKYDSQJGNXVAG-UHFFFAOYSA-N
XLogP6.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 91082039) is methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1COc1cc(Cl)c(OCC=C(Cl)C(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is NJKYDSQJGNXVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F3O5/c1-30-12-16(21(29)31-2)15-6-4-3-5-13(15)11-33-14-9-17(23)20(18(24)10-14)32-8-7-19(25)22(26,27)28/h3-7,9-10,12H,8,11H2,1-2H3.
What are the key properties of methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 525.73 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 91082039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).