[2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate

C26H26O9 — CID 159139880

IUPAC[2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc(-c2cc(C)c(OCOC(=O)C=C)c(OCOC(=O)C=C)c2)cc1C
InChIInChI=1S/C26H26O9/c1-6-23(27)32-14-30-21-10-9-19(11-17(21)4)20-12-18(5)26(35-16-34-25(29)8-3)22(13-20)31-15-33-24(28)7-2/h6-13H,1-3,14-16H2,4-5H3
InChIKeyDTFJYZBBTJOKJR-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.17
Rot. Bonds13

About [2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate

[2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate (PubChem CID 159139880) has the molecular formula C26H26O9 and a molecular weight of 482.49 g/mol. Its IUPAC name is [2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
PubChem CID159139880
Molecular FormulaC26H26O9
Molecular Weight482.49 g/mol
Exact Mass482.16
IUPAC Name[2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc(-c2cc(C)c(OCOC(=O)C=C)c(OCOC(=O)C=C)c2)cc1C
InChIInChI=1S/C26H26O9/c1-6-23(27)32-14-30-21-10-9-19(11-17(21)4)20-12-18(5)26(35-16-34-25(29)8-3)22(13-20)31-15-33-24(28)7-2/h6-13H,1-3,14-16H2,4-5H3
InChIKeyDTFJYZBBTJOKJR-UHFFFAOYSA-N
XLogP4.17
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-[3-methyl-4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 3-methyl-5-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate
CID 160503132
2-(2,4-dimethylphenoxy)ethyl prop-2-enoate
CID 58160672
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59739112
[2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate
CID 118027462
[4-[4-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810
2-[4-[2-[4-[[2-methyl-4-[4-[2-[4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]phenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylethyl prop-2-enoate
CID 171608119
[4-[(4-ethenylphenoxy)methoxy]-3-methylphenyl] 4-ethenylbenzoate;[6-[(4-ethenylphenoxy)methoxy]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(4-ethenylphenoxy)methoxy]phenyl] 4-ethenylbenzoate
CID 158374847
2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate
CID 166512669
[2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate
CID 145309471
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate?
The IUPAC name of [2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate (CID 159139880) is [2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate.
What is the SMILES notation for [2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate?
The canonical SMILES for [2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate is C=CC(=O)OCOc1ccc(-c2cc(C)c(OCOC(=O)C=C)c(OCOC(=O)C=C)c2)cc1C.
What is the InChIKey of [2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate?
The InChIKey is DTFJYZBBTJOKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O9/c1-6-23(27)32-14-30-21-10-9-19(11-17(21)4)20-12-18(5)26(35-16-34-25(29)8-3)22(13-20)31-15-33-24(28)7-2/h6-13H,1-3,14-16H2,4-5H3.
What are the key properties of [2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate?
[2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate has a molecular weight of 482.49 g/mol, XLogP of 4.17, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate is sourced from PubChem (CID 159139880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).