methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate

C48H64O6 — CID 15233470

IUPACmethyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1cc(OCCCCCCc2cccc(OCc3ccccc3)c2OCc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C48H64O6/c1-3-4-5-6-7-8-9-10-11-12-14-23-33-51-44-35-43(48(49)50-2)36-45(37-44)52-34-24-15-13-22-30-42-31-25-32-46(53-38-40-26-18-16-19-27-40)47(42)54-39-41-28-20-17-21-29-41/h16-21,25-29,31-32,35-37H,3-15,22-24,30,33-34,38-39H2,1-2H3
InChIKeyFCFBLJHKQRVIJW-UHFFFAOYSA-N
MW737.03 g/mol
LogP12.89
Rot. Bonds29

About methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate

methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate (PubChem CID 15233470) has the molecular formula C48H64O6 and a molecular weight of 737.03 g/mol. Its IUPAC name is methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
PubChem CID15233470
Molecular FormulaC48H64O6
Molecular Weight737.03 g/mol
Exact Mass736.47
IUPAC Namemethyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1cc(OCCCCCCc2cccc(OCc3ccccc3)c2OCc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C48H64O6/c1-3-4-5-6-7-8-9-10-11-12-14-23-33-51-44-35-43(48(49)50-2)36-45(37-44)52-34-24-15-13-22-30-42-31-25-32-46(53-38-40-26-18-16-19-27-40)47(42)54-39-41-28-20-17-21-29-41/h16-21,25-29,31-32,35-37H,3-15,22-24,30,33-34,38-39H2,1-2H3
InChIKeyFCFBLJHKQRVIJW-UHFFFAOYSA-N
XLogP12.89
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.03
LogP ≤ 512.89
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

benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate
CID 15233477
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102509272
methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate
CID 67826367
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate
CID 19388997
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid
CID 19777441
methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
CID 67882728
methyl 3-octoxybenzoate
CID 72706029

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate?
The IUPAC name of methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate (CID 15233470) is methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate.
What is the SMILES notation for methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate?
The canonical SMILES for methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1cc(OCCCCCCc2cccc(OCc3ccccc3)c2OCc2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate?
The InChIKey is FCFBLJHKQRVIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O6/c1-3-4-5-6-7-8-9-10-11-12-14-23-33-51-44-35-43(48(49)50-2)36-45(37-44)52-34-24-15-13-22-30-42-31-25-32-46(53-38-40-26-18-16-19-27-40)47(42)54-39-41-28-20-17-21-29-41/h16-21,25-29,31-32,35-37H,3-15,22-24,30,33-34,38-39H2,1-2H3.
What are the key properties of methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate?
methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate has a molecular weight of 737.03 g/mol, XLogP of 12.89, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate is sourced from PubChem (CID 15233470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).