methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate

C30H40F2O11 — CID 140747936

IUPACmethyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccccc2OCCOCCOCCOCCOCCOCCOCCOC(F)F)cc1
InChIInChI=1S/C30H40F2O11/c1-35-29(34)25-8-6-24(7-9-25)28(33)26-4-2-3-5-27(26)42-22-20-40-18-16-38-14-12-36-10-11-37-13-15-39-17-19-41-21-23-43-30(31)32/h2-9,30H,10-23H2,1H3
InChIKeyQYRTYDKUNVGCHJ-UHFFFAOYSA-N
MW614.64 g/mol
LogP3.42
Rot. Bonds26

About methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate

methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate (PubChem CID 140747936) has the molecular formula C30H40F2O11 and a molecular weight of 614.64 g/mol. Its IUPAC name is methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate
PubChem CID140747936
Molecular FormulaC30H40F2O11
Molecular Weight614.64 g/mol
Exact Mass614.25
IUPAC Namemethyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccccc2OCCOCCOCCOCCOCCOCCOCCOC(F)F)cc1
InChIInChI=1S/C30H40F2O11/c1-35-29(34)25-8-6-24(7-9-25)28(33)26-4-2-3-5-27(26)42-22-20-40-18-16-38-14-12-36-10-11-37-13-15-39-17-19-41-21-23-43-30(31)32/h2-9,30H,10-23H2,1H3
InChIKeyQYRTYDKUNVGCHJ-UHFFFAOYSA-N
XLogP3.42
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
methyl 4-(2-methoxybenzoyl)benzoate
CID 22408243
methyl 4-[2-(2-carbamoylphenoxy)ethoxy]benzoate
CID 47056930
methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate
CID 100926239
phenyl-(2-propoxyphenyl)methanone
CID 15556308
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoate;oxalic acid
CID 2936166
methyl 4-[2,3-difluoro-6-[2-(2-methoxyethoxy)ethoxy]benzoyl]benzoate
CID 126574853
(4-methoxycarbonylphenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 2379646
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate?
The IUPAC name of methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate (CID 140747936) is methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate is COC(=O)c1ccc(C(=O)c2ccccc2OCCOCCOCCOCCOCCOCCOCCOC(F)F)cc1.
What is the InChIKey of methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate?
The InChIKey is QYRTYDKUNVGCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2O11/c1-35-29(34)25-8-6-24(7-9-25)28(33)26-4-2-3-5-27(26)42-22-20-40-18-16-38-14-12-36-10-11-37-13-15-39-17-19-41-21-23-43-30(31)32/h2-9,30H,10-23H2,1H3.
What are the key properties of methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate?
methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate has a molecular weight of 614.64 g/mol, XLogP of 3.42, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[2-[2-[2-[2-[2-[2-(difluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoate is sourced from PubChem (CID 140747936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).