[4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate

C39H48O8 — CID 59227673

IUPAC[4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate
SMILESC=COCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC=C)cc3)c(CCC)c2)cc1
InChIInChI=1S/C39H48O8/c1-4-15-33-30-36(46-38(40)31-16-20-34(21-17-31)44-28-13-9-7-11-26-42-5-2)24-25-37(33)47-39(41)32-18-22-35(23-19-32)45-29-14-10-8-12-27-43-6-3/h5-6,16-25,30H,2-4,7-15,26-29H2,1H3
InChIKeyRMHPQHDKJUTLBX-UHFFFAOYSA-N
MW644.81 g/mol
LogP9.28
Rot. Bonds24

About [4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate

[4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate (PubChem CID 59227673) has the molecular formula C39H48O8 and a molecular weight of 644.81 g/mol. Its IUPAC name is [4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate
PubChem CID59227673
Molecular FormulaC39H48O8
Molecular Weight644.81 g/mol
Exact Mass644.33
IUPAC Name[4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate
SMILESC=COCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC=C)cc3)c(CCC)c2)cc1
InChIInChI=1S/C39H48O8/c1-4-15-33-30-36(46-38(40)31-16-20-34(21-17-31)44-28-13-9-7-11-26-42-5-2)24-25-37(33)47-39(41)32-18-22-35(23-19-32)45-29-14-10-8-12-27-43-6-3/h5-6,16-25,30H,2-4,7-15,26-29H2,1H3
InChIKeyRMHPQHDKJUTLBX-UHFFFAOYSA-N
XLogP9.28
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate
CID 101261012
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057
[3-[10-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374048
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046
[3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate
CID 172766259
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 59629928
[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 23374055
[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134597376
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[6-[[6-[4-(ethenoxymethoxy)butoxy]naphthalen-2-yl]oxymethoxy]-3-propylnaphthalen-2-yl] 4-prop-2-enoyloxybenzoate
CID 91293650
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl formate
CID 143823283

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate?
The IUPAC name of [4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate (CID 59227673) is [4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate.
What is the SMILES notation for [4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate?
The canonical SMILES for [4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate is C=COCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC=C)cc3)c(CCC)c2)cc1.
What is the InChIKey of [4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate?
The InChIKey is RMHPQHDKJUTLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O8/c1-4-15-33-30-36(46-38(40)31-16-20-34(21-17-31)44-28-13-9-7-11-26-42-5-2)24-25-37(33)47-39(41)32-18-22-35(23-19-32)45-29-14-10-8-12-27-43-6-3/h5-6,16-25,30H,2-4,7-15,26-29H2,1H3.
What are the key properties of [4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate?
[4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate has a molecular weight of 644.81 g/mol, XLogP of 9.28, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate is sourced from PubChem (CID 59227673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).