2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate

C33H30O11 — CID 121338791

IUPAC2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
SMILESC=CC(=O)OCOc1ccc(-c2ccc(C(=O)OCCc3ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c3)cc2)cc1
InChIInChI=1S/C33H30O11/c1-4-30(34)42-20-39-27-14-12-25(13-15-27)24-8-10-26(11-9-24)33(37)38-18-17-23-7-16-28(40-21-43-31(35)5-2)29(19-23)41-22-44-32(36)6-3/h4-16,19H,1-3,17-18,20-22H2
InChIKeyFUTQEBRCKJLDLP-UHFFFAOYSA-N
MW602.59 g/mol
LogP4.95
Rot. Bonds17

About 2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate

2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate (PubChem CID 121338791) has the molecular formula C33H30O11 and a molecular weight of 602.59 g/mol. Its IUPAC name is 2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate.

Molecular Properties

Compound Name2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
PubChem CID121338791
Molecular FormulaC33H30O11
Molecular Weight602.59 g/mol
Exact Mass602.18
IUPAC Name2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
SMILESC=CC(=O)OCOc1ccc(-c2ccc(C(=O)OCCc3ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c3)cc2)cc1
InChIInChI=1S/C33H30O11/c1-4-30(34)42-20-39-27-14-12-25(13-15-27)24-8-10-26(11-9-24)33(37)38-18-17-23-7-16-28(40-21-43-31(35)5-2)29(19-23)41-22-44-32(36)6-3/h4-16,19H,1-3,17-18,20-22H2
InChIKeyFUTQEBRCKJLDLP-UHFFFAOYSA-N
XLogP4.95
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.59
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 121338809
[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 59181099
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
2-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate;2-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate;2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate;2-[3-methyl-4-(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate;2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate;[4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate
CID 161320649
6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20724364
[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 20724288
2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane
CID 172928930
methyl 3-[5-methoxycarbonyl-2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl]sulfanyl-4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxybenzoate
CID 20716999
2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate
CID 166512669
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate
CID 90268522

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate?
The IUPAC name of 2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate (CID 121338791) is 2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate.
What is the SMILES notation for 2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate?
The canonical SMILES for 2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate is C=CC(=O)OCOc1ccc(-c2ccc(C(=O)OCCc3ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c3)cc2)cc1.
What is the InChIKey of 2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate?
The InChIKey is FUTQEBRCKJLDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O11/c1-4-30(34)42-20-39-27-14-12-25(13-15-27)24-8-10-26(11-9-24)33(37)38-18-17-23-7-16-28(40-21-43-31(35)5-2)29(19-23)41-22-44-32(36)6-3/h4-16,19H,1-3,17-18,20-22H2.
What are the key properties of 2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate?
2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate has a molecular weight of 602.59 g/mol, XLogP of 4.95, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate is sourced from PubChem (CID 121338791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).