methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate

C40H40O8 — CID 54529309

IUPACmethyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
SMILESCOC(=O)c1cc(OCCCOc2ccc(OCc3ccccc3)cc2)cc(OCCCOc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C40H40O8/c1-42-40(41)33-26-38(45-24-8-22-43-34-14-18-36(19-15-34)47-29-31-10-4-2-5-11-31)28-39(27-33)46-25-9-23-44-35-16-20-37(21-17-35)48-30-32-12-6-3-7-13-32/h2-7,10-21,26-28H,8-9,22-25,29-30H2,1H3
InChIKeyYVJFLQLALMZEMC-UHFFFAOYSA-N
MW648.75 g/mol
LogP8.33
Rot. Bonds19

About methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate

methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate (PubChem CID 54529309) has the molecular formula C40H40O8 and a molecular weight of 648.75 g/mol. Its IUPAC name is methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
PubChem CID54529309
Molecular FormulaC40H40O8
Molecular Weight648.75 g/mol
Exact Mass648.27
IUPAC Namemethyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
SMILESCOC(=O)c1cc(OCCCOc2ccc(OCc3ccccc3)cc2)cc(OCCCOc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C40H40O8/c1-42-40(41)33-26-38(45-24-8-22-43-34-14-18-36(19-15-34)47-29-31-10-4-2-5-11-31)28-39(27-33)46-25-9-23-44-35-16-20-37(21-17-35)48-30-32-12-6-3-7-13-32/h2-7,10-21,26-28H,8-9,22-25,29-30H2,1H3
InChIKeyYVJFLQLALMZEMC-UHFFFAOYSA-N
XLogP8.33
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464
bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate
CID 102178885
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate?
The IUPAC name of methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate (CID 54529309) is methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate.
What is the SMILES notation for methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate?
The canonical SMILES for methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate is COC(=O)c1cc(OCCCOc2ccc(OCc3ccccc3)cc2)cc(OCCCOc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate?
The InChIKey is YVJFLQLALMZEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O8/c1-42-40(41)33-26-38(45-24-8-22-43-34-14-18-36(19-15-34)47-29-31-10-4-2-5-11-31)28-39(27-33)46-25-9-23-44-35-16-20-37(21-17-35)48-30-32-12-6-3-7-13-32/h2-7,10-21,26-28H,8-9,22-25,29-30H2,1H3.
What are the key properties of methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate?
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate has a molecular weight of 648.75 g/mol, XLogP of 8.33, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate is sourced from PubChem (CID 54529309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).