[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate

C38H48Br2O6 — CID 18443744

IUPAC[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccccc2OCCCCCCCCCBr)cc1)c1ccccc1OCCCCCCCCCBr
InChIInChI=1S/C38H48Br2O6/c39-27-15-7-3-1-5-9-17-29-43-35-21-13-11-19-33(35)37(41)45-31-23-25-32(26-24-31)46-38(42)34-20-12-14-22-36(34)44-30-18-10-6-2-4-8-16-28-40/h11-14,19-26H,1-10,15-18,27-30H2
InChIKeyOMIFWBUMANWHPI-UHFFFAOYSA-N
MW760.60 g/mol
LogP11.13
Rot. Bonds24

About [4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate

[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate (PubChem CID 18443744) has the molecular formula C38H48Br2O6 and a molecular weight of 760.60 g/mol. Its IUPAC name is [4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate.

Molecular Properties

Compound Name[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate
PubChem CID18443744
Molecular FormulaC38H48Br2O6
Molecular Weight760.60 g/mol
Exact Mass758.18
IUPAC Name[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccccc2OCCCCCCCCCBr)cc1)c1ccccc1OCCCCCCCCCBr
InChIInChI=1S/C38H48Br2O6/c39-27-15-7-3-1-5-9-17-29-43-35-21-13-11-19-33(35)37(41)45-31-23-25-32(26-24-31)46-38(42)34-20-12-14-22-36(34)44-30-18-10-6-2-4-8-16-28-40/h11-14,19-26H,1-10,15-18,27-30H2
InChIKeyOMIFWBUMANWHPI-UHFFFAOYSA-N
XLogP11.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.60
LogP ≤ 511.13
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-bromobutoxy)benzoate
CID 11066070
tert-butyl 2-(6-bromohexoxy)benzoate
CID 166524944
[2-(4-bromobutoxy)phenyl]-phenylmethanone
CID 12660376
(4-acetylphenyl) 2-propoxybenzoate
CID 23011739
[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate
CID 70399411
bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate
CID 100918018
2-(5-bromopentoxy)phenol
CID 13197601
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
hexyl 2-butoxybenzoate
CID 70562326
(4-benzoylphenyl) 2-ethoxybenzoate
CID 1234623
1-(6-bromohexoxy)-2-(chloromethoxy)benzene
CID 54415584

Frequently Asked Questions

What is the IUPAC name of [4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate?
The IUPAC name of [4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate (CID 18443744) is [4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate.
What is the SMILES notation for [4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate?
The canonical SMILES for [4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate is O=C(Oc1ccc(OC(=O)c2ccccc2OCCCCCCCCCBr)cc1)c1ccccc1OCCCCCCCCCBr.
What is the InChIKey of [4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate?
The InChIKey is OMIFWBUMANWHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48Br2O6/c39-27-15-7-3-1-5-9-17-29-43-35-21-13-11-19-33(35)37(41)45-31-23-25-32(26-24-31)46-38(42)34-20-12-14-22-36(34)44-30-18-10-6-2-4-8-16-28-40/h11-14,19-26H,1-10,15-18,27-30H2.
What are the key properties of [4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate?
[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate has a molecular weight of 760.60 g/mol, XLogP of 11.13, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate is sourced from PubChem (CID 18443744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).