methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate

C20H20Cl2O5 — CID 90835082

IUPACmethyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCOc1c(Cl)cc(OCc2ccccc2C(=COC)C(=O)OC)cc1Cl
InChIInChI=1S/C20H20Cl2O5/c1-4-26-19-17(21)9-14(10-18(19)22)27-11-13-7-5-6-8-15(13)16(12-24-2)20(23)25-3/h5-10,12H,4,11H2,1-3H3
InChIKeyFMHOOJDCROJYTI-UHFFFAOYSA-N
MW411.28 g/mol
LogP5.13
Rot. Bonds8

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

methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 90835082) has the molecular formula C20H20Cl2O5 and a molecular weight of 411.28 g/mol. Its IUPAC name is methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID90835082
Molecular FormulaC20H20Cl2O5
Molecular Weight411.28 g/mol
Exact Mass410.07
IUPAC Namemethyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCOc1c(Cl)cc(OCc2ccccc2C(=COC)C(=O)OC)cc1Cl
InChIInChI=1S/C20H20Cl2O5/c1-4-26-19-17(21)9-14(10-18(19)22)27-11-13-7-5-6-8-15(13)16(12-24-2)20(23)25-3/h5-10,12H,4,11H2,1-3H3
InChIKeyFMHOOJDCROJYTI-UHFFFAOYSA-N
XLogP5.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.28
LogP ≤ 55.13
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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Related Compounds

methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 87774170
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 (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
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
methyl (Z)-2-[2-[[3-[(E)-ethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531224
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate (CID 90835082) is methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate is CCOc1c(Cl)cc(OCc2ccccc2C(=COC)C(=O)OC)cc1Cl.
What is the InChIKey of methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is FMHOOJDCROJYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2O5/c1-4-26-19-17(21)9-14(10-18(19)22)27-11-13-7-5-6-8-15(13)16(12-24-2)20(23)25-3/h5-10,12H,4,11H2,1-3H3.
What are the key properties of methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 411.28 g/mol, XLogP of 5.13, 8 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-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 90835082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).