[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate

C31H30O9 — CID 167376051

IUPAC[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate
SMILESC=CC(=O)OCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCC(O)COC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C31H30O9/c1-4-29(33)37-18-17-36-26-11-5-22(6-12-26)23-7-15-28(16-8-23)40-31(35)24-9-13-27(14-10-24)38-19-25(32)20-39-30(34)21(2)3/h4-16,25,32H,1-2,17-20H2,3H3
InChIKeyIPXOXGWMDWTRNB-UHFFFAOYSA-N
MW546.57 g/mol
LogP4.54
Rot. Bonds14

About [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate

[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate (PubChem CID 167376051) has the molecular formula C31H30O9 and a molecular weight of 546.57 g/mol. Its IUPAC name is [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

Compound Name[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate
PubChem CID167376051
Molecular FormulaC31H30O9
Molecular Weight546.57 g/mol
Exact Mass546.19
IUPAC Name[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate
SMILESC=CC(=O)OCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCC(O)COC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C31H30O9/c1-4-29(33)37-18-17-36-26-11-5-22(6-12-26)23-7-15-28(16-8-23)40-31(35)24-9-13-27(14-10-24)38-19-25(32)20-39-30(34)21(2)3/h4-16,25,32H,1-2,17-20H2,3H3
InChIKeyIPXOXGWMDWTRNB-UHFFFAOYSA-N
XLogP4.54
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.54
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
[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 155219793
ethane;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate;bis(2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate);[4-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate;2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate;(4-prop-2-enoyloxyphenyl) 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 161020570
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066
2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate
CID 159267780
[4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 58981520
ethane;2-[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methoxy]phenyl]propyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-(2-prop-2-enoyloxyethyl)phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-(2-prop-2-enoyloxyethyl)phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate;3-[4-[[4-(4-prop-2-enoyloxyphenyl)phenyl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-[4-[[4-(4-prop-2-enoyloxyphenyl)phenyl]methoxy]phenyl]propyl prop-2-enoate;[4-[4-[[4-(3-prop-2-enoyloxypropyl)phenoxy]methyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 159623252

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
The IUPAC name of [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate (CID 167376051) is [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate.
What is the SMILES notation for [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
The canonical SMILES for [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate is C=CC(=O)OCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCC(O)COC(=O)C(=C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
The InChIKey is IPXOXGWMDWTRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O9/c1-4-29(33)37-18-17-36-26-11-5-22(6-12-26)23-7-15-28(16-8-23)40-31(35)24-9-13-27(14-10-24)38-19-25(32)20-39-30(34)21(2)3/h4-16,25,32H,1-2,17-20H2,3H3.
What are the key properties of [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate has a molecular weight of 546.57 g/mol, XLogP of 4.54, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 167376051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).