[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate

C30H29NO5 — CID 59790764

IUPAC[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(OCOCC5CO5)CC4)cc3)cc2)cc1
InChIInChI=1S/C30H29NO5/c31-17-21-1-3-22(4-2-21)25-11-15-28(16-12-25)36-30(32)26-7-5-23(6-8-26)24-9-13-27(14-10-24)35-20-33-18-29-19-34-29/h1-8,11-12,15-16,24,27,29H,9-10,13-14,18-20H2
InChIKeyKSSJDVJKAYOJTI-UHFFFAOYSA-N
MW483.56 g/mol
LogP5.86
Rot. Bonds9

About [4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate

[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate (PubChem CID 59790764) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
PubChem CID59790764
Molecular FormulaC30H29NO5
Molecular Weight483.56 g/mol
Exact Mass483.20
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(OCOCC5CO5)CC4)cc3)cc2)cc1
InChIInChI=1S/C30H29NO5/c31-17-21-1-3-22(4-2-21)25-11-15-28(16-12-25)36-30(32)26-7-5-23(6-8-26)24-9-13-27(14-10-24)35-20-33-18-29-19-34-29/h1-8,11-12,15-16,24,27,29H,9-10,13-14,18-20H2
InChIKeyKSSJDVJKAYOJTI-UHFFFAOYSA-N
XLogP5.86
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
CID 59790548
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
CID 59790919
phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
CID 20724479
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile
CID 91582864
[4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59791083
2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59791027
[4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 118121849
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate (CID 59790764) is [4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate is N#Cc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(OCOCC5CO5)CC4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate?
The InChIKey is KSSJDVJKAYOJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5/c31-17-21-1-3-22(4-2-21)25-11-15-28(16-12-25)36-30(32)26-7-5-23(6-8-26)24-9-13-27(14-10-24)35-20-33-18-29-19-34-29/h1-8,11-12,15-16,24,27,29H,9-10,13-14,18-20H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate?
[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate has a molecular weight of 483.56 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate is sourced from PubChem (CID 59790764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).