benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate

C58H76O6 — CID 15233477

IUPACbenzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCCCCCCc2cccc(OCc3ccccc3)c2OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C58H76O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-29-41-60-54-43-53(58(59)64-48-51-36-26-21-27-37-51)44-55(45-54)61-42-30-18-16-28-38-52-39-31-40-56(62-46-49-32-22-19-23-33-49)57(52)63-47-50-34-24-20-25-35-50/h19-27,31-37,39-40,43-45H,2-18,28-30,38,41-42,46-48H2,1H3
InChIKeyLKMIKRQFLTWMTD-UHFFFAOYSA-N
MW869.24 g/mol
LogP16.02
Rot. Bonds35

About benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate

benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate (PubChem CID 15233477) has the molecular formula C58H76O6 and a molecular weight of 869.24 g/mol. Its IUPAC name is benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate.

Molecular Properties

Compound Namebenzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate
PubChem CID15233477
Molecular FormulaC58H76O6
Molecular Weight869.24 g/mol
Exact Mass868.56
IUPAC Namebenzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCCCCCCc2cccc(OCc3ccccc3)c2OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C58H76O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-29-41-60-54-43-53(58(59)64-48-51-36-26-21-27-37-51)44-55(45-54)61-42-30-18-16-28-38-52-39-31-40-56(62-46-49-32-22-19-23-33-49)57(52)63-47-50-34-24-20-25-35-50/h19-27,31-37,39-40,43-45H,2-18,28-30,38,41-42,46-48H2,1H3
InChIKeyLKMIKRQFLTWMTD-UHFFFAOYSA-N
XLogP16.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.24
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
CID 15233470
3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid
CID 19777441
2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate
CID 54519256
(4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate
CID 100914145
methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102509272
methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate
CID 19388997
methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate
CID 67826367
(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate
CID 59372710
4-(3-ethoxy-2-phenylmethoxyphenyl)butan-1-amine
CID 117482452
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
(3R)-3-(2-butyl-6-phenylmethoxyphenoxy)butan-2-one
CID 58242238

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate?
The IUPAC name of benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate (CID 15233477) is benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate.
What is the SMILES notation for benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate?
The canonical SMILES for benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1cc(OCCCCCCc2cccc(OCc3ccccc3)c2OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate?
The InChIKey is LKMIKRQFLTWMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-29-41-60-54-43-53(58(59)64-48-51-36-26-21-27-37-51)44-55(45-54)61-42-30-18-16-28-38-52-39-31-40-56(62-46-49-32-22-19-23-33-49)57(52)63-47-50-34-24-20-25-35-50/h19-27,31-37,39-40,43-45H,2-18,28-30,38,41-42,46-48H2,1H3.
What are the key properties of benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate?
benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate has a molecular weight of 869.24 g/mol, XLogP of 16.02, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate is sourced from PubChem (CID 15233477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).