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

C38H36O6 — CID 15233464

IUPACmethyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
SMILESCOC(=O)c1cc(OCCCOc2ccc(-c3ccccc3)cc2)cc(OCCCOc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C38H36O6/c1-40-38(39)33-26-36(43-24-8-22-41-34-18-14-31(15-19-34)29-10-4-2-5-11-29)28-37(27-33)44-25-9-23-42-35-20-16-32(17-21-35)30-12-6-3-7-13-30/h2-7,10-21,26-28H,8-9,22-25H2,1H3
InChIKeyMKUOCRJWJSBVCN-UHFFFAOYSA-N
MW588.70 g/mol
LogP8.50
Rot. Bonds15

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

methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate (PubChem CID 15233464) has the molecular formula C38H36O6 and a molecular weight of 588.70 g/mol. Its IUPAC name is methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
PubChem CID15233464
Molecular FormulaC38H36O6
Molecular Weight588.70 g/mol
Exact Mass588.25
IUPAC Namemethyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
SMILESCOC(=O)c1cc(OCCCOc2ccc(-c3ccccc3)cc2)cc(OCCCOc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C38H36O6/c1-40-38(39)33-26-36(43-24-8-22-41-34-18-14-31(15-19-34)29-10-4-2-5-11-29)28-37(27-33)44-25-9-23-42-35-20-16-32(17-21-35)30-12-6-3-7-13-30/h2-7,10-21,26-28H,8-9,22-25H2,1H3
InChIKeyMKUOCRJWJSBVCN-UHFFFAOYSA-N
XLogP8.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 58.50
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 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate
CID 156599569
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate
CID 20655642
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3-methoxy-5-phenylbenzoate
CID 71086676
methyl 3,5-di(nonoxy)benzoate
CID 69305989
3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid
CID 18951535
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate?
The IUPAC name of methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate (CID 15233464) is methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate.
What is the SMILES notation for methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate?
The canonical SMILES for methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate is COC(=O)c1cc(OCCCOc2ccc(-c3ccccc3)cc2)cc(OCCCOc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate?
The InChIKey is MKUOCRJWJSBVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36O6/c1-40-38(39)33-26-36(43-24-8-22-41-34-18-14-31(15-19-34)29-10-4-2-5-11-29)28-37(27-33)44-25-9-23-42-35-20-16-32(17-21-35)30-12-6-3-7-13-30/h2-7,10-21,26-28H,8-9,22-25H2,1H3.
What are the key properties of methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate?
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate has a molecular weight of 588.70 g/mol, XLogP of 8.50, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate is sourced from PubChem (CID 15233464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).