methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate

C21H18Cl2O5 — CID 87774170

IUPACmethyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
SMILESC#CCOc1c(Cl)cc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc1Cl
InChIInChI=1S/C21H18Cl2O5/c1-4-9-27-20-18(22)10-15(11-19(20)23)28-12-14-7-5-6-8-16(14)17(13-25-2)21(24)26-3/h1,5-8,10-11,13H,9,12H2,2-3H3/b17-13+
InChIKeyLAUVOMPJEIIAEE-GHRIWEEISA-N
MW421.28 g/mol
LogP4.74
Rot. Bonds8

About methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 87774170) has the molecular formula C21H18Cl2O5 and a molecular weight of 421.28 g/mol. Its IUPAC name is methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID87774170
Molecular FormulaC21H18Cl2O5
Molecular Weight421.28 g/mol
Exact Mass420.05
IUPAC Namemethyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
SMILESC#CCOc1c(Cl)cc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc1Cl
InChIInChI=1S/C21H18Cl2O5/c1-4-9-27-20-18(22)10-15(11-19(20)23)28-12-14-7-5-6-8-16(14)17(13-25-2)21(24)26-3/h1,5-8,10-11,13H,9,12H2,2-3H3/b17-13+
InChIKeyLAUVOMPJEIIAEE-GHRIWEEISA-N
XLogP4.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 90835082
methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 140509036
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
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-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69304191
2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69303373
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate (CID 87774170) is methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate is C#CCOc1c(Cl)cc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc1Cl.
What is the InChIKey of methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is LAUVOMPJEIIAEE-GHRIWEEISA-N. The full InChI is InChI=1S/C21H18Cl2O5/c1-4-9-27-20-18(22)10-15(11-19(20)23)28-12-14-7-5-6-8-16(14)17(13-25-2)21(24)26-3/h1,5-8,10-11,13H,9,12H2,2-3H3/b17-13+.
What are the key properties of methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 421.28 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 87774170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).