methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate

C31H30O9 — CID 154605424

IUPACmethyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CC)cc3)cc2C(=O)OC)cc1
InChIInChI=1S/C31H30O9/c1-4-21-8-10-22(11-9-21)29(33)39-25-16-17-27(26(20-25)31(35)36-3)40-30(34)23-12-14-24(15-13-23)37-18-6-7-19-38-28(32)5-2/h5,8-17,20H,2,4,6-7,18-19H2,1,3H3
InChIKeyJLTWPWBRWQNBQA-UHFFFAOYSA-N
MW546.57 g/mol
LogP5.36
Rot. Bonds13

About methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate

methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate (PubChem CID 154605424) has the molecular formula C31H30O9 and a molecular weight of 546.57 g/mol. Its IUPAC name is methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
PubChem CID154605424
Molecular FormulaC31H30O9
Molecular Weight546.57 g/mol
Exact Mass546.19
IUPAC Namemethyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CC)cc3)cc2C(=O)OC)cc1
InChIInChI=1S/C31H30O9/c1-4-21-8-10-22(11-9-21)29(33)39-25-16-17-27(26(20-25)31(35)36-3)40-30(34)23-12-14-24(15-13-23)37-18-6-7-19-38-28(32)5-2/h5,8-17,20H,2,4,6-7,18-19H2,1,3H3
InChIKeyJLTWPWBRWQNBQA-UHFFFAOYSA-N
XLogP5.36
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 55.36
H-Bond Donors ≤ 50
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

methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
CID 134472267
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate
CID 130217456
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 102136377
methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 118216302
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 144909809
[3-[4-[[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]amino]butylcarbamoyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 87163834

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?
The IUPAC name of methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate (CID 154605424) is methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate.
What is the SMILES notation for methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?
The canonical SMILES for methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CC)cc3)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?
The InChIKey is JLTWPWBRWQNBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O9/c1-4-21-8-10-22(11-9-21)29(33)39-25-16-17-27(26(20-25)31(35)36-3)40-30(34)23-12-14-24(15-13-23)37-18-6-7-19-38-28(32)5-2/h5,8-17,20H,2,4,6-7,18-19H2,1,3H3.
What are the key properties of methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate?
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate has a molecular weight of 546.57 g/mol, XLogP of 5.36, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 154605424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).