cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate

C32H37ClO6 — CID 155660078

IUPACcyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate
SMILESO=C(CCOc1c2ccccc2c(OCCC(=O)OC2CCCCC2)c2cc(Cl)ccc12)OC1CCCCC1
InChIInChI=1S/C32H37ClO6/c33-22-15-16-27-28(21-22)32(37-20-18-30(35)39-24-11-5-2-6-12-24)26-14-8-7-13-25(26)31(27)36-19-17-29(34)38-23-9-3-1-4-10-23/h7-8,13-16,21,23-24H,1-6,9-12,17-20H2
InChIKeyKDOVPLGDQKXXBP-UHFFFAOYSA-N
MW553.10 g/mol
LogP7.94
Rot. Bonds10

About cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate

cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate (PubChem CID 155660078) has the molecular formula C32H37ClO6 and a molecular weight of 553.10 g/mol. Its IUPAC name is cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate.

Molecular Properties

Compound Namecyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate
PubChem CID155660078
Molecular FormulaC32H37ClO6
Molecular Weight553.10 g/mol
Exact Mass552.23
IUPAC Namecyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate
SMILESO=C(CCOc1c2ccccc2c(OCCC(=O)OC2CCCCC2)c2cc(Cl)ccc12)OC1CCCCC1
InChIInChI=1S/C32H37ClO6/c33-22-15-16-27-28(21-22)32(37-20-18-30(35)39-24-11-5-2-6-12-24)26-14-8-7-13-25(26)31(27)36-19-17-29(34)38-23-9-3-1-4-10-23/h7-8,13-16,21,23-24H,1-6,9-12,17-20H2
InChIKeyKDOVPLGDQKXXBP-UHFFFAOYSA-N
XLogP7.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.10
LogP ≤ 57.94
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 cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate?
The IUPAC name of cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate (CID 155660078) is cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate.
What is the SMILES notation for cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate?
The canonical SMILES for cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate is O=C(CCOc1c2ccccc2c(OCCC(=O)OC2CCCCC2)c2cc(Cl)ccc12)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate?
The InChIKey is KDOVPLGDQKXXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClO6/c33-22-15-16-27-28(21-22)32(37-20-18-30(35)39-24-11-5-2-6-12-24)26-14-8-7-13-25(26)31(27)36-19-17-29(34)38-23-9-3-1-4-10-23/h7-8,13-16,21,23-24H,1-6,9-12,17-20H2.
What are the key properties of cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate?
cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate has a molecular weight of 553.10 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate is sourced from PubChem (CID 155660078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).