methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C21H16Cl2F6O5 — CID 90857211

IUPACmethyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H16Cl2F6O5/c1-31-10-14(18(30)32-2)13-6-4-3-5-11(13)9-33-12-7-15(22)17(16(23)8-12)34-21(28,29)19(24)20(25,26)27/h3-8,10,19H,9H2,1-2H3
InChIKeyZRTJCFCDUBYYKP-UHFFFAOYSA-N
MW533.25 g/mol
LogP6.60
Rot. Bonds9

About methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 90857211) has the molecular formula C21H16Cl2F6O5 and a molecular weight of 533.25 g/mol. Its IUPAC name is methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID90857211
Molecular FormulaC21H16Cl2F6O5
Molecular Weight533.25 g/mol
Exact Mass532.03
IUPAC Namemethyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H16Cl2F6O5/c1-31-10-14(18(30)32-2)13-6-4-3-5-11(13)9-33-12-7-15(22)17(16(23)8-12)34-21(28,29)19(24)20(25,26)27/h3-8,10,19H,9H2,1-2H3
InChIKeyZRTJCFCDUBYYKP-UHFFFAOYSA-N
XLogP6.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.25
LogP ≤ 56.60
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'}

Analyze methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 90857211) is methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1COc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is ZRTJCFCDUBYYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F6O5/c1-31-10-14(18(30)32-2)13-6-4-3-5-11(13)9-33-12-7-15(22)17(16(23)8-12)34-21(28,29)19(24)20(25,26)27/h3-8,10,19H,9H2,1-2H3.
What are the key properties of methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 533.25 g/mol, XLogP of 6.60, 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-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 90857211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).