dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate

C34H44O3 — CID 70395586

IUPACdodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate
SMILESCCCCCCCCC(CCC)OC(=O)c1ccccc1-c1ccc(-c2ccc(C(C)OC)cc2)cc1
InChIInChI=1S/C34H44O3/c1-5-7-8-9-10-11-15-31(14-6-2)37-34(35)33-17-13-12-16-32(33)30-24-22-29(23-25-30)28-20-18-27(19-21-28)26(3)36-4/h12-13,16-26,31H,5-11,14-15H2,1-4H3
InChIKeyUZFLVFYFSWKWCC-UHFFFAOYSA-N
MW500.72 g/mol
LogP9.80
Rot. Bonds15

About dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate

dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate (PubChem CID 70395586) has the molecular formula C34H44O3 and a molecular weight of 500.72 g/mol. Its IUPAC name is dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate.

Molecular Properties

Compound Namedodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate
PubChem CID70395586
Molecular FormulaC34H44O3
Molecular Weight500.72 g/mol
Exact Mass500.33
IUPAC Namedodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate
SMILESCCCCCCCCC(CCC)OC(=O)c1ccccc1-c1ccc(-c2ccc(C(C)OC)cc2)cc1
InChIInChI=1S/C34H44O3/c1-5-7-8-9-10-11-15-31(14-6-2)37-34(35)33-17-13-12-16-32(33)30-24-22-29(23-25-30)28-20-18-27(19-21-28)26(3)36-4/h12-13,16-26,31H,5-11,14-15H2,1-4H3
InChIKeyUZFLVFYFSWKWCC-UHFFFAOYSA-N
XLogP9.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate
CID 70395789
dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate
CID 70395967
tetradecan-4-yl 2-methoxybenzoate
CID 531550
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
tetradecan-4-yl 2-chlorobenzoate
CID 531605
pentadecan-5-yl 2-methoxybenzoate
CID 531554
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728

Frequently Asked Questions

What is the IUPAC name of dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate?
The IUPAC name of dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate (CID 70395586) is dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate.
What is the SMILES notation for dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate?
The canonical SMILES for dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate is CCCCCCCCC(CCC)OC(=O)c1ccccc1-c1ccc(-c2ccc(C(C)OC)cc2)cc1.
What is the InChIKey of dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate?
The InChIKey is UZFLVFYFSWKWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O3/c1-5-7-8-9-10-11-15-31(14-6-2)37-34(35)33-17-13-12-16-32(33)30-24-22-29(23-25-30)28-20-18-27(19-21-28)26(3)36-4/h12-13,16-26,31H,5-11,14-15H2,1-4H3.
What are the key properties of dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate?
dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate has a molecular weight of 500.72 g/mol, XLogP of 9.80, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate is sourced from PubChem (CID 70395586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).