cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate

C34H41ClO6 — CID 155659920

IUPACcyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate
SMILESO=C(CCOc1c2ccccc2c(OCCC(=O)OCC2CCCCC2)c2cc(Cl)ccc12)OCC1CCCCC1
InChIInChI=1S/C34H41ClO6/c35-26-15-16-29-30(21-26)34(39-20-18-32(37)41-23-25-11-5-2-6-12-25)28-14-8-7-13-27(28)33(29)38-19-17-31(36)40-22-24-9-3-1-4-10-24/h7-8,13-16,21,24-25H,1-6,9-12,17-20,22-23H2
InChIKeyMOURWQGLLQUZER-UHFFFAOYSA-N
MW581.15 g/mol
LogP8.43
Rot. Bonds12

About cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate

cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate (PubChem CID 155659920) has the molecular formula C34H41ClO6 and a molecular weight of 581.15 g/mol. Its IUPAC name is cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate.

Molecular Properties

Compound Namecyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate
PubChem CID155659920
Molecular FormulaC34H41ClO6
Molecular Weight581.15 g/mol
Exact Mass580.26
IUPAC Namecyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate
SMILESO=C(CCOc1c2ccccc2c(OCCC(=O)OCC2CCCCC2)c2cc(Cl)ccc12)OCC1CCCCC1
InChIInChI=1S/C34H41ClO6/c35-26-15-16-29-30(21-26)34(39-20-18-32(37)41-23-25-11-5-2-6-12-25)28-14-8-7-13-27(28)33(29)38-19-17-31(36)40-22-24-9-3-1-4-10-24/h7-8,13-16,21,24-25H,1-6,9-12,17-20,22-23H2
InChIKeyMOURWQGLLQUZER-UHFFFAOYSA-N
XLogP8.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.15
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate?
The IUPAC name of cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate (CID 155659920) is cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate.
What is the SMILES notation for cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate?
The canonical SMILES for cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate is O=C(CCOc1c2ccccc2c(OCCC(=O)OCC2CCCCC2)c2cc(Cl)ccc12)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate?
The InChIKey is MOURWQGLLQUZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClO6/c35-26-15-16-29-30(21-26)34(39-20-18-32(37)41-23-25-11-5-2-6-12-25)28-14-8-7-13-27(28)33(29)38-19-17-31(36)40-22-24-9-3-1-4-10-24/h7-8,13-16,21,24-25H,1-6,9-12,17-20,22-23H2.
What are the key properties of cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate?
cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate has a molecular weight of 581.15 g/mol, XLogP of 8.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate is sourced from PubChem (CID 155659920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).