2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate

C27H28O8 — CID 139556293

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(OC(O)C(=C)C)c(OC(=O)C(=C)C)c2)cc1
InChIInChI=1S/C27H28O8/c1-16(2)24(28)32-13-14-33-27(31)20-9-7-19(8-10-20)21-11-12-22(34-25(29)17(3)4)23(15-21)35-26(30)18(5)6/h7-12,15,25,29H,1,3,5,13-14H2,2,4,6H3
InChIKeyAFMQUWRUNFMMRB-UHFFFAOYSA-N
MW480.51 g/mol
LogP4.38
Rot. Bonds11

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate (PubChem CID 139556293) has the molecular formula C27H28O8 and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate
PubChem CID139556293
Molecular FormulaC27H28O8
Molecular Weight480.51 g/mol
Exact Mass480.18
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(OC(O)C(=C)C)c(OC(=O)C(=C)C)c2)cc1
InChIInChI=1S/C27H28O8/c1-16(2)24(28)32-13-14-33-27(31)20-9-7-19(8-10-20)21-11-12-22(34-25(29)17(3)4)23(15-21)35-26(30)18(5)6/h7-12,15,25,29H,1,3,5,13-14H2,2,4,6H3
InChIKeyAFMQUWRUNFMMRB-UHFFFAOYSA-N
XLogP4.38
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 130395135
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
[3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 138567382
2-[4-[3-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134598539
2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate
CID 130255104
2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate
CID 174246226
2-(2-methylprop-2-enoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-phenylbenzoate
CID 139527339
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
[4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 126748286
2-[2-(2-hydroxyethoxy)-5-(4-methylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200412

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate (CID 139556293) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(OC(O)C(=C)C)c(OC(=O)C(=C)C)c2)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate?
The InChIKey is AFMQUWRUNFMMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O8/c1-16(2)24(28)32-13-14-33-27(31)20-9-7-19(8-10-20)21-11-12-22(34-25(29)17(3)4)23(15-21)35-26(30)18(5)6/h7-12,15,25,29H,1,3,5,13-14H2,2,4,6H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate has a molecular weight of 480.51 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate is sourced from PubChem (CID 139556293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).