[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate

C34H39BrO6 — CID 102233914

IUPAC[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCBr)cc3)cc2)cc1
InChIInChI=1S/C34H39BrO6/c1-2-33(36)40-26-10-6-5-9-25-39-31-19-21-32(22-20-31)41-34(37)29-13-11-27(12-14-29)28-15-17-30(18-16-28)38-24-8-4-3-7-23-35/h2,11-22H,1,3-10,23-26H2
InChIKeyDQTTXSHABXEEQU-UHFFFAOYSA-N
MW623.58 g/mol
LogP8.58
Rot. Bonds19

About [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate (PubChem CID 102233914) has the molecular formula C34H39BrO6 and a molecular weight of 623.58 g/mol. Its IUPAC name is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate.

Molecular Properties

Compound Name[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
PubChem CID102233914
Molecular FormulaC34H39BrO6
Molecular Weight623.58 g/mol
Exact Mass622.19
IUPAC Name[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCBr)cc3)cc2)cc1
InChIInChI=1S/C34H39BrO6/c1-2-33(36)40-26-10-6-5-9-25-39-31-19-21-32(22-20-31)41-34(37)29-13-11-27(12-14-29)28-15-17-30(18-16-28)38-24-8-4-3-7-23-35/h2,11-22H,1,3-10,23-26H2
InChIKeyDQTTXSHABXEEQU-UHFFFAOYSA-N
XLogP8.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.58
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate with MolForge

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Related Compounds

[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426

Frequently Asked Questions

What is the IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate?
The IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate (CID 102233914) is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate.
What is the SMILES notation for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate?
The canonical SMILES for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCBr)cc3)cc2)cc1.
What is the InChIKey of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate?
The InChIKey is DQTTXSHABXEEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BrO6/c1-2-33(36)40-26-10-6-5-9-25-39-31-19-21-32(22-20-31)41-34(37)29-13-11-27(12-14-29)28-15-17-30(18-16-28)38-24-8-4-3-7-23-35/h2,11-22H,1,3-10,23-26H2.
What are the key properties of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate?
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate has a molecular weight of 623.58 g/mol, XLogP of 8.58, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate is sourced from PubChem (CID 102233914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).