[6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate

C80H94O8S2 — CID 102214516

IUPAC[6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4cc(C(C)C(=O)SCCCCCCSC(=O)C(C)c5ccc6cc(OC(=O)c7ccc(-c8ccc(OCCCCCCCCCCC)cc8)cc7)ccc6c5)ccc4c3)cc2)cc1
InChIInChI=1S/C80H94O8S2/c1-5-7-9-11-13-15-17-19-23-51-85-73-45-39-63(40-46-73)61-27-31-65(32-28-61)77(81)87-75-49-43-69-55-67(35-37-71(69)57-75)59(3)79(83)89-53-25-21-22-26-54-90-80(84)60(4)68-36-38-72-58-76(50-44-70(72)56-68)88-78(82)66-33-29-62(30-34-66)64-41-47-74(48-42-64)86-52-24-20-18-16-14-12-10-8-6-2/h27-50,55-60H,5-26,51-54H2,1-4H3
InChIKeyDEARMLHBRRRBEN-UHFFFAOYSA-N
MW1247.76 g/mol
LogP22.57
Rot. Bonds39

About [6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate

[6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate (PubChem CID 102214516) has the molecular formula C80H94O8S2 and a molecular weight of 1247.76 g/mol. Its IUPAC name is [6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate.

Molecular Properties

Compound Name[6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate
PubChem CID102214516
Molecular FormulaC80H94O8S2
Molecular Weight1247.76 g/mol
Exact Mass1246.64
IUPAC Name[6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4cc(C(C)C(=O)SCCCCCCSC(=O)C(C)c5ccc6cc(OC(=O)c7ccc(-c8ccc(OCCCCCCCCCCC)cc8)cc7)ccc6c5)ccc4c3)cc2)cc1
InChIInChI=1S/C80H94O8S2/c1-5-7-9-11-13-15-17-19-23-51-85-73-45-39-63(40-46-73)61-27-31-65(32-28-61)77(81)87-75-49-43-69-55-67(35-37-71(69)57-75)59(3)79(83)89-53-25-21-22-26-54-90-80(84)60(4)68-36-38-72-58-76(50-44-70(72)56-68)88-78(82)66-33-29-62(30-34-66)64-41-47-74(48-42-64)86-52-24-20-18-16-14-12-10-8-6-2/h27-50,55-60H,5-26,51-54H2,1-4H3
InChIKeyDEARMLHBRRRBEN-UHFFFAOYSA-N
XLogP22.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.76
LogP ≤ 522.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate with MolForge

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Related Compounds

[6-[1-[6-[2-[6-[4-(4-dodecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]-1-oxopropan-2-yl]naphthalen-2-yl] 4-(4-dodecoxyphenyl)benzoate
CID 102214513
[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550
[6-[(2S)-1-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
CID 15044521
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426

Frequently Asked Questions

What is the IUPAC name of [6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate?
The IUPAC name of [6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate (CID 102214516) is [6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate.
What is the SMILES notation for [6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate?
The canonical SMILES for [6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate is CCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4cc(C(C)C(=O)SCCCCCCSC(=O)C(C)c5ccc6cc(OC(=O)c7ccc(-c8ccc(OCCCCCCCCCCC)cc8)cc7)ccc6c5)ccc4c3)cc2)cc1.
What is the InChIKey of [6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate?
The InChIKey is DEARMLHBRRRBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H94O8S2/c1-5-7-9-11-13-15-17-19-23-51-85-73-45-39-63(40-46-73)61-27-31-65(32-28-61)77(81)87-75-49-43-69-55-67(35-37-71(69)57-75)59(3)79(83)89-53-25-21-22-26-54-90-80(84)60(4)68-36-38-72-58-76(50-44-70(72)56-68)88-78(82)66-33-29-62(30-34-66)64-41-47-74(48-42-64)86-52-24-20-18-16-14-12-10-8-6-2/h27-50,55-60H,5-26,51-54H2,1-4H3.
What are the key properties of [6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate?
[6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate has a molecular weight of 1247.76 g/mol, XLogP of 22.57, 39 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate is sourced from PubChem (CID 102214516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).