methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C26H26O7 — CID 67954519

IUPACmethyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cc(O)cc(OCCOc2ccccc2)c1
InChIInChI=1S/C26H26O7/c1-29-18-25(26(28)30-2)24-11-7-6-8-19(24)17-33-23-15-20(27)14-22(16-23)32-13-12-31-21-9-4-3-5-10-21/h3-11,14-16,18,27H,12-13,17H2,1-2H3
InChIKeyNHLCHWZJTIYDPI-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.59
Rot. Bonds11

About methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 67954519) has the molecular formula C26H26O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID67954519
Molecular FormulaC26H26O7
Molecular Weight450.49 g/mol
Exact Mass450.17
IUPAC Namemethyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cc(O)cc(OCCOc2ccccc2)c1
InChIInChI=1S/C26H26O7/c1-29-18-25(26(28)30-2)24-11-7-6-8-19(24)17-33-23-15-20(27)14-22(16-23)32-13-12-31-21-9-4-3-5-10-21/h3-11,14-16,18,27H,12-13,17H2,1-2H3
InChIKeyNHLCHWZJTIYDPI-UHFFFAOYSA-N
XLogP4.59
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 88531221
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 90835082
methyl (E)-3-methoxy-2-[2-[[3-(prop-2-enylamino)phenoxy]methyl]phenyl]prop-2-enoate
CID 59532538
methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 143156878
methyl (E)-3-methoxy-2-[2-[(9-oxofluoren-2-yl)oxymethyl]phenyl]prop-2-enoate
CID 71473031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 67954519) is methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1COc1cc(O)cc(OCCOc2ccccc2)c1.
What is the InChIKey of methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is NHLCHWZJTIYDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O7/c1-29-18-25(26(28)30-2)24-11-7-6-8-19(24)17-33-23-15-20(27)14-22(16-23)32-13-12-31-21-9-4-3-5-10-21/h3-11,14-16,18,27H,12-13,17H2,1-2H3.
What are the key properties of methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 450.49 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 67954519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).