methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate

C32H38O6 — CID 149220381

IUPACmethyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCCCCCCCOc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H38O6/c1-35-31(33)27-15-19-29(20-16-27)36-23-11-6-4-2-3-5-7-12-24-37-30-21-17-28(18-22-30)32(34)38-25-26-13-9-8-10-14-26/h8-10,13-22H,2-7,11-12,23-25H2,1H3
InChIKeyXIIFKNATMMGRGA-UHFFFAOYSA-N
MW518.65 g/mol
LogP7.41
Rot. Bonds17

About methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate

methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate (PubChem CID 149220381) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
PubChem CID149220381
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Namemethyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCCCCCCCOc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H38O6/c1-35-31(33)27-15-19-29(20-16-27)36-23-11-6-4-2-3-5-7-12-24-37-30-21-17-28(18-22-30)32(34)38-25-26-13-9-8-10-14-26/h8-10,13-22H,2-7,11-12,23-25H2,1H3
InChIKeyXIIFKNATMMGRGA-UHFFFAOYSA-N
XLogP7.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 57.41
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

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CID 595908
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
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[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate
CID 67577954
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
(4-methoxycarbonylphenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 2379646
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
methyl 4-[4-(2-methoxyphenoxy)butoxy]benzoate
CID 16614189
[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
CID 102503307

Frequently Asked Questions

What is the IUPAC name of methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate?
The IUPAC name of methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate (CID 149220381) is methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate.
What is the SMILES notation for methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate?
The canonical SMILES for methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate is COC(=O)c1ccc(OCCCCCCCCCCOc2ccc(C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate?
The InChIKey is XIIFKNATMMGRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O6/c1-35-31(33)27-15-19-29(20-16-27)36-23-11-6-4-2-3-5-7-12-24-37-30-21-17-28(18-22-30)32(34)38-25-26-13-9-8-10-14-26/h8-10,13-22H,2-7,11-12,23-25H2,1H3.
What are the key properties of methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate?
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate has a molecular weight of 518.65 g/mol, XLogP of 7.41, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate is sourced from PubChem (CID 149220381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).