[4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate

C28H24ClNO7 — CID 118121849

IUPAC[4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCOCC4CO4)cc3Cl)cc2)cc1
InChIInChI=1S/C28H24ClNO7/c29-26-15-23(34-14-2-1-13-33-17-24-18-35-24)11-12-25(26)28(32)37-22-9-5-20(6-10-22)27(31)36-21-7-3-19(16-30)4-8-21/h3-12,15,24H,1-2,13-14,17-18H2
InChIKeyQLNKPISWXYCVSY-UHFFFAOYSA-N
MW521.95 g/mol
LogP5.22
Rot. Bonds12

About [4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate

[4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate (PubChem CID 118121849) has the molecular formula C28H24ClNO7 and a molecular weight of 521.95 g/mol. Its IUPAC name is [4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
PubChem CID118121849
Molecular FormulaC28H24ClNO7
Molecular Weight521.95 g/mol
Exact Mass521.12
IUPAC Name[4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCOCC4CO4)cc3Cl)cc2)cc1
InChIInChI=1S/C28H24ClNO7/c29-26-15-23(34-14-2-1-13-33-17-24-18-35-24)11-12-25(26)28(32)37-22-9-5-20(6-10-22)27(31)36-21-7-3-19(16-30)4-8-21/h3-12,15,24H,1-2,13-14,17-18H2
InChIKeyQLNKPISWXYCVSY-UHFFFAOYSA-N
XLogP5.22
TPSA107.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.95
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58220436
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
CID 59790764
(4-cyano-2-fluorophenyl) 2-chloro-4-[4-[9-[methyl-bis(trimethylsilyloxy)silyl]nonoxy]benzoyl]oxybenzoate
CID 59428900
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
[6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 59601904
[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate
CID 101105816
[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586898
[7-[2-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]benzoate
CID 59318879
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The IUPAC name of [4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate (CID 118121849) is [4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate.
What is the SMILES notation for [4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The canonical SMILES for [4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate is N#Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCOCC4CO4)cc3Cl)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The InChIKey is QLNKPISWXYCVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO7/c29-26-15-23(34-14-2-1-13-33-17-24-18-35-24)11-12-25(26)28(32)37-22-9-5-20(6-10-22)27(31)36-21-7-3-19(16-30)4-8-21/h3-12,15,24H,1-2,13-14,17-18H2.
What are the key properties of [4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
[4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate has a molecular weight of 521.95 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate is sourced from PubChem (CID 118121849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).