[4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate

C30H30O7 — CID 59595664

IUPAC[4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C30H30O7/c1-6-26(31)35-22-10-8-21(9-11-22)29(34)37-24-14-12-23(13-15-24)36-27(32)16-7-20-17-19(2)28(33)25(18-20)30(3,4)5/h6,8-15,17-18,33H,1,7,16H2,2-5H3
InChIKeyOMMBNUSILAFWEH-UHFFFAOYSA-N
MW502.56 g/mol
LogP5.85
Rot. Bonds8

About [4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate

[4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate (PubChem CID 59595664) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is [4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate.

Molecular Properties

Compound Name[4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate
PubChem CID59595664
Molecular FormulaC30H30O7
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Name[4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C30H30O7/c1-6-26(31)35-22-10-8-21(9-11-22)29(34)37-24-14-12-23(13-15-24)36-27(32)16-7-20-17-19(2)28(33)25(18-20)30(3,4)5/h6,8-15,17-18,33H,1,7,16H2,2-5H3
InChIKeyOMMBNUSILAFWEH-UHFFFAOYSA-N
XLogP5.85
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate
CID 163429336
[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 59595654
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxymethyl]-3-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-3-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxymethyl]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate;[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;(4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]benzoate;[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 158297658
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 59595674
[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 170841969
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 101066239
[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxymethyl]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 170132828
3-prop-2-enoxypropyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 162515654
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate?
The IUPAC name of [4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate (CID 59595664) is [4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate.
What is the SMILES notation for [4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate?
The canonical SMILES for [4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate is C=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)cc2)cc1.
What is the InChIKey of [4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate?
The InChIKey is OMMBNUSILAFWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O7/c1-6-26(31)35-22-10-8-21(9-11-22)29(34)37-24-14-12-23(13-15-24)36-27(32)16-7-20-17-19(2)28(33)25(18-20)30(3,4)5/h6,8-15,17-18,33H,1,7,16H2,2-5H3.
What are the key properties of [4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate?
[4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate has a molecular weight of 502.56 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 59595664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).