[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate

C32H38O4 — CID 145382727

IUPAC[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)Oc1c2ccccc2c(OC(=O)CCC2CCCCC2)c2ccccc12
InChIInChI=1S/C32H38O4/c33-29(21-19-23-11-3-1-4-12-23)35-31-25-15-7-9-17-27(25)32(28-18-10-8-16-26(28)31)36-30(34)22-20-24-13-5-2-6-14-24/h7-10,15-18,23-24H,1-6,11-14,19-22H2
InChIKeyNTSKKIDYILEBRH-UHFFFAOYSA-N
MW486.65 g/mol
LogP8.52
Rot. Bonds8

About [10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate

[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate (PubChem CID 145382727) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is [10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate
PubChem CID145382727
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Name[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)Oc1c2ccccc2c(OC(=O)CCC2CCCCC2)c2ccccc12
InChIInChI=1S/C32H38O4/c33-29(21-19-23-11-3-1-4-12-23)35-31-25-15-7-9-17-27(25)32(28-18-10-8-16-26(28)31)36-30(34)22-20-24-13-5-2-6-14-24/h7-10,15-18,23-24H,1-6,11-14,19-22H2
InChIKeyNTSKKIDYILEBRH-UHFFFAOYSA-N
XLogP8.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate
CID 163646046
(2,4,6-triiodophenyl) 3-cyclopentylpropanoate
CID 15222634
2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate
CID 160894187
(2,3-dimethylphenyl) 3-cyclopentylpropanoate
CID 91711335
1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one
CID 114965584
2-phenylethyl 3-cyclopentylpropanoate
CID 568730
(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate
CID 3497590
(2,5-dichlorophenyl) 3-cyclopentylpropanoate
CID 91712465
1-(2-bromophenyl)-4-cyclohexylbutan-2-one
CID 114962504
3-cyclohexyl-N-[5-(3-cyclohexylpropanoylamino)naphthalen-1-yl]propanamide
CID 27126992
4-cyclopentyl-1-(1H-indol-3-yl)butan-2-one
CID 11817694
3-cyclohexyl-1-(1H-indol-3-yl)propan-1-one
CID 43339260

Frequently Asked Questions

What is the IUPAC name of [10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate?
The IUPAC name of [10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate (CID 145382727) is [10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate.
What is the SMILES notation for [10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate?
The canonical SMILES for [10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate is O=C(CCC1CCCCC1)Oc1c2ccccc2c(OC(=O)CCC2CCCCC2)c2ccccc12.
What is the InChIKey of [10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate?
The InChIKey is NTSKKIDYILEBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O4/c33-29(21-19-23-11-3-1-4-12-23)35-31-25-15-7-9-17-27(25)32(28-18-10-8-16-26(28)31)36-30(34)22-20-24-13-5-2-6-14-24/h7-10,15-18,23-24H,1-6,11-14,19-22H2.
What are the key properties of [10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate?
[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate has a molecular weight of 486.65 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate is sourced from PubChem (CID 145382727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).