cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate

C36H45ClO6 — CID 155659934

IUPACcyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate
SMILESO=C(CCCCOc1c2ccccc2c(OCCCCC(=O)OC2CCCCC2)c2cc(Cl)ccc12)OC1CCCCC1
InChIInChI=1S/C36H45ClO6/c37-26-21-22-31-32(25-26)36(41-24-12-10-20-34(39)43-28-15-5-2-6-16-28)30-18-8-7-17-29(30)35(31)40-23-11-9-19-33(38)42-27-13-3-1-4-14-27/h7-8,17-18,21-22,25,27-28H,1-6,9-16,19-20,23-24H2
InChIKeySNSJWIFLHHCWBE-UHFFFAOYSA-N
MW609.20 g/mol
LogP9.50
Rot. Bonds14

About cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate

cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate (PubChem CID 155659934) has the molecular formula C36H45ClO6 and a molecular weight of 609.20 g/mol. Its IUPAC name is cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate.

Molecular Properties

Compound Namecyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate
PubChem CID155659934
Molecular FormulaC36H45ClO6
Molecular Weight609.20 g/mol
Exact Mass608.29
IUPAC Namecyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate
SMILESO=C(CCCCOc1c2ccccc2c(OCCCCC(=O)OC2CCCCC2)c2cc(Cl)ccc12)OC1CCCCC1
InChIInChI=1S/C36H45ClO6/c37-26-21-22-31-32(25-26)36(41-24-12-10-20-34(39)43-28-15-5-2-6-16-28)30-18-8-7-17-29(30)35(31)40-23-11-9-19-33(38)42-27-13-3-1-4-14-27/h7-8,17-18,21-22,25,27-28H,1-6,9-16,19-20,23-24H2
InChIKeySNSJWIFLHHCWBE-UHFFFAOYSA-N
XLogP9.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.20
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate?
The IUPAC name of cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate (CID 155659934) is cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate.
What is the SMILES notation for cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate?
The canonical SMILES for cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate is O=C(CCCCOc1c2ccccc2c(OCCCCC(=O)OC2CCCCC2)c2cc(Cl)ccc12)OC1CCCCC1.
What is the InChIKey of cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate?
The InChIKey is SNSJWIFLHHCWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClO6/c37-26-21-22-31-32(25-26)36(41-24-12-10-20-34(39)43-28-15-5-2-6-16-28)30-18-8-7-17-29(30)35(31)40-23-11-9-19-33(38)42-27-13-3-1-4-14-27/h7-8,17-18,21-22,25,27-28H,1-6,9-16,19-20,23-24H2.
What are the key properties of cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate?
cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate has a molecular weight of 609.20 g/mol, XLogP of 9.50, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate is sourced from PubChem (CID 155659934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).