methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C22H20Cl4O5 — CID 69303008

IUPACmethyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(OCC2CC2(Cl)Cl)c(Cl)cc1Cl
InChIInChI=1S/C22H20Cl4O5/c1-28-12-16(21(27)29-2)15-6-4-3-5-13(15)10-30-19-8-20(18(24)7-17(19)23)31-11-14-9-22(14,25)26/h3-8,12,14H,9-11H2,1-2H3/b16-12+
InChIKeyJCFSGKORKVBHOB-FOWTUZBSSA-N
MW506.21 g/mol
LogP6.31
Rot. Bonds9

About methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 69303008) has the molecular formula C22H20Cl4O5 and a molecular weight of 506.21 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID69303008
Molecular FormulaC22H20Cl4O5
Molecular Weight506.21 g/mol
Exact Mass504.01
IUPAC Namemethyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(OCC2CC2(Cl)Cl)c(Cl)cc1Cl
InChIInChI=1S/C22H20Cl4O5/c1-28-12-16(21(27)29-2)15-6-4-3-5-13(15)10-30-19-8-20(18(24)7-17(19)23)31-11-14-9-22(14,25)26/h3-8,12,14H,9-11H2,1-2H3/b16-12+
InChIKeyJCFSGKORKVBHOB-FOWTUZBSSA-N
XLogP6.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.21
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

Ethyl3-[2-(2,4-dichlorophenoxy)ethoxy]-2-phenylacrylate
CID 1798821
ethyl (Z)-7-(2-chloro-5-methoxyphenoxy)-2-(3,5-difluorophenyl)-3-methylhept-2-enoate
CID 176435540
methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 69302606
Methyl 2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 77635706
methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 87773723
methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 87773748
methyl (E)-2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 87775235
Ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]acrylate
CID 90434555
Methyl 2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 90857211
Methyl 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 91082039
Methyl 2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 91363483
Methyl 2-[2-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 91583963

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 69303008) is methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(OCC2CC2(Cl)Cl)c(Cl)cc1Cl.
What is the InChIKey of methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is JCFSGKORKVBHOB-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H20Cl4O5/c1-28-12-16(21(27)29-2)15-6-4-3-5-13(15)10-30-19-8-20(18(24)7-17(19)23)31-11-14-9-22(14,25)26/h3-8,12,14H,9-11H2,1-2H3/b16-12+.
What are the key properties of methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 506.21 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2,4-dichloro-5-[(2,2-dichlorocyclopropyl)methoxy]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 69303008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).