methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate

C34H32O8 — CID 89354017

IUPACmethyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate
SMILESCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(OCC)c(C(=O)OC)c4)cc3)cc2)cc1
InChIInChI=1S/C34H32O8/c1-4-6-21-40-27-15-11-24(12-16-27)23-7-9-25(10-8-23)32(35)41-28-17-13-26(14-18-28)33(36)42-29-19-20-31(39-5-2)30(22-29)34(37)38-3/h7-20,22H,4-6,21H2,1-3H3
InChIKeyCRNDLZQYOJJDKN-UHFFFAOYSA-N
MW568.62 g/mol
LogP7.16
Rot. Bonds12

About methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate

methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate (PubChem CID 89354017) has the molecular formula C34H32O8 and a molecular weight of 568.62 g/mol. Its IUPAC name is methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate
PubChem CID89354017
Molecular FormulaC34H32O8
Molecular Weight568.62 g/mol
Exact Mass568.21
IUPAC Namemethyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate
SMILESCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(OCC)c(C(=O)OC)c4)cc3)cc2)cc1
InChIInChI=1S/C34H32O8/c1-4-6-21-40-27-15-11-24(12-16-27)23-7-9-25(10-8-23)32(35)41-28-17-13-26(14-18-28)33(36)42-29-19-20-31(39-5-2)30(22-29)34(37)38-3/h7-20,22H,4-6,21H2,1-3H3
InChIKeyCRNDLZQYOJJDKN-UHFFFAOYSA-N
XLogP7.16
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate?
The IUPAC name of methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate (CID 89354017) is methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate.
What is the SMILES notation for methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate?
The canonical SMILES for methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate is CCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(OCC)c(C(=O)OC)c4)cc3)cc2)cc1.
What is the InChIKey of methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate?
The InChIKey is CRNDLZQYOJJDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O8/c1-4-6-21-40-27-15-11-24(12-16-27)23-7-9-25(10-8-23)32(35)41-28-17-13-26(14-18-28)33(36)42-29-19-20-31(39-5-2)30(22-29)34(37)38-3/h7-20,22H,4-6,21H2,1-3H3.
What are the key properties of methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate?
methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate has a molecular weight of 568.62 g/mol, XLogP of 7.16, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate is sourced from PubChem (CID 89354017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).