[4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate

C29H28O9 — CID 91213752

IUPAC[4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate
SMILESC=COCOCCCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C29H28O9/c1-3-28(30)37-26-8-6-22(7-9-26)29(31)38-27-16-14-25(15-17-27)36-21-35-24-12-10-23(11-13-24)34-19-5-18-33-20-32-4-2/h3-4,6-17H,1-2,5,18-21H2
InChIKeySLWJXHAWUOZENN-UHFFFAOYSA-N
MW520.53 g/mol
LogP5.32
Rot. Bonds16

About [4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate

[4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate (PubChem CID 91213752) has the molecular formula C29H28O9 and a molecular weight of 520.53 g/mol. Its IUPAC name is [4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate.

Molecular Properties

Compound Name[4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate
PubChem CID91213752
Molecular FormulaC29H28O9
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Name[4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate
SMILESC=COCOCCCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C29H28O9/c1-3-28(30)37-26-8-6-22(7-9-26)29(31)38-27-16-14-25(15-17-27)36-21-35-24-12-10-23(11-13-24)34-19-5-18-33-20-32-4-2/h3-4,6-17H,1-2,5,18-21H2
InChIKeySLWJXHAWUOZENN-UHFFFAOYSA-N
XLogP5.32
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate
CID 91293650
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate
CID 58773881
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59741740
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate?
The IUPAC name of [4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate (CID 91213752) is [4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate.
What is the SMILES notation for [4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate?
The canonical SMILES for [4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate is C=COCOCCCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate?
The InChIKey is SLWJXHAWUOZENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O9/c1-3-28(30)37-26-8-6-22(7-9-26)29(31)38-27-16-14-25(15-17-27)36-21-35-24-12-10-23(11-13-24)34-19-5-18-33-20-32-4-2/h3-4,6-17H,1-2,5,18-21H2.
What are the key properties of [4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate?
[4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate has a molecular weight of 520.53 g/mol, XLogP of 5.32, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 91213752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).