[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate

C39H48O3 — CID 57056184

IUPAC[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1CCCC[C@@H]1c1ccc(OCc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C39H48O3/c1-2-3-4-5-6-7-8-9-10-23-39(40)42-38-22-16-15-21-36(38)30-24-26-33(27-25-30)41-29-37-34-19-13-11-17-31(34)28-32-18-12-14-20-35(32)37/h11-14,17-20,24-28,36,38H,2-10,15-16,21-23,29H2,1H3/t36-,38+/m1/s1
InChIKeyNGFUDUVHNRXLGD-ZUBDYPCQSA-N
MW564.81 g/mol
LogP11.06
Rot. Bonds15

About [(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate

[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate (PubChem CID 57056184) has the molecular formula C39H48O3 and a molecular weight of 564.81 g/mol. Its IUPAC name is [(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate.

Molecular Properties

Compound Name[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate
PubChem CID57056184
Molecular FormulaC39H48O3
Molecular Weight564.81 g/mol
Exact Mass564.36
IUPAC Name[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1CCCC[C@@H]1c1ccc(OCc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C39H48O3/c1-2-3-4-5-6-7-8-9-10-23-39(40)42-38-22-16-15-21-36(38)30-24-26-33(27-25-30)41-29-37-34-19-13-11-17-31(34)28-32-18-12-14-20-35(32)37/h11-14,17-20,24-28,36,38H,2-10,15-16,21-23,29H2,1H3/t36-,38+/m1/s1
InChIKeyNGFUDUVHNRXLGD-ZUBDYPCQSA-N
XLogP11.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

[(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate
CID 57021380
[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617646
[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 54283260
[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
CID 54257065
[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 54211020
[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
CID 54319195
[(1S,2R)-2-(2-butoxyphenyl)cyclohexyl] hexanoate
CID 57282883
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651
[(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate
CID 57005677

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate?
The IUPAC name of [(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate (CID 57056184) is [(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate.
What is the SMILES notation for [(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate?
The canonical SMILES for [(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1CCCC[C@@H]1c1ccc(OCc2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of [(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate?
The InChIKey is NGFUDUVHNRXLGD-ZUBDYPCQSA-N. The full InChI is InChI=1S/C39H48O3/c1-2-3-4-5-6-7-8-9-10-23-39(40)42-38-22-16-15-21-36(38)30-24-26-33(27-25-30)41-29-37-34-19-13-11-17-31(34)28-32-18-12-14-20-35(32)37/h11-14,17-20,24-28,36,38H,2-10,15-16,21-23,29H2,1H3/t36-,38+/m1/s1.
What are the key properties of [(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate?
[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate has a molecular weight of 564.81 g/mol, XLogP of 11.06, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate is sourced from PubChem (CID 57056184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).