[4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate

C36H40O9 — CID 153247255

IUPAC[4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate
SMILESC=CC(=O)OCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C(=C)CO)cc3)cc2)cc1CC
InChIInChI=1S/C36H40O9/c1-4-27-24-30(14-19-33(27)42-22-23-43-34(38)5-2)28-10-17-32(18-11-28)45-36(40)29-12-15-31(16-13-29)41-20-8-6-7-9-21-44-35(39)26(3)25-37/h5,10-19,24,37H,2-4,6-9,20-23,25H2,1H3
InChIKeyWSPQZHGVIFGLRD-UHFFFAOYSA-N
MW616.71 g/mol
LogP6.27
Rot. Bonds19

About [4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate

[4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate (PubChem CID 153247255) has the molecular formula C36H40O9 and a molecular weight of 616.71 g/mol. Its IUPAC name is [4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate.

Molecular Properties

Compound Name[4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate
PubChem CID153247255
Molecular FormulaC36H40O9
Molecular Weight616.71 g/mol
Exact Mass616.27
IUPAC Name[4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate
SMILESC=CC(=O)OCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C(=C)CO)cc3)cc2)cc1CC
InChIInChI=1S/C36H40O9/c1-4-27-24-30(14-19-33(27)42-22-23-43-34(38)5-2)28-10-17-32(18-11-28)45-36(40)29-12-15-31(16-13-29)41-20-8-6-7-9-21-44-35(39)26(3)25-37/h5,10-19,24,37H,2-4,6-9,20-23,25H2,1H3
InChIKeyWSPQZHGVIFGLRD-UHFFFAOYSA-N
XLogP6.27
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate
CID 154624885
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154625073
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154624926
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066

Frequently Asked Questions

What is the IUPAC name of [4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate?
The IUPAC name of [4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate (CID 153247255) is [4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate.
What is the SMILES notation for [4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate?
The canonical SMILES for [4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate is C=CC(=O)OCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C(=C)CO)cc3)cc2)cc1CC.
What is the InChIKey of [4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate?
The InChIKey is WSPQZHGVIFGLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O9/c1-4-27-24-30(14-19-33(27)42-22-23-43-34(38)5-2)28-10-17-32(18-11-28)45-36(40)29-12-15-31(16-13-29)41-20-8-6-7-9-21-44-35(39)26(3)25-37/h5,10-19,24,37H,2-4,6-9,20-23,25H2,1H3.
What are the key properties of [4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate?
[4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate has a molecular weight of 616.71 g/mol, XLogP of 6.27, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate is sourced from PubChem (CID 153247255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).