[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

C82H98O8S2 — CID 102214513

IUPAC[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
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4cc(C(C)C(=O)SCCCCCCSC(=O)C(C)c5ccc6cc(OC(=O)c7ccc(-c8ccc(OCCCCCCCCCCCC)cc8)cc7)ccc6c5)ccc4c3)cc2)cc1
InChIInChI=1S/C82H98O8S2/c1-5-7-9-11-13-15-17-19-21-25-53-87-75-47-41-65(42-48-75)63-29-33-67(34-30-63)79(83)89-77-51-45-71-57-69(37-39-73(71)59-77)61(3)81(85)91-55-27-23-24-28-56-92-82(86)62(4)70-38-40-74-60-78(52-46-72(74)58-70)90-80(84)68-35-31-64(32-36-68)66-43-49-76(50-44-66)88-54-26-22-20-18-16-14-12-10-8-6-2/h29-52,57-62H,5-28,53-56H2,1-4H3
InChIKeyMBBHDONPOBSHJX-UHFFFAOYSA-N
MW1275.81 g/mol
LogP23.35
Rot. Bonds41

About [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

[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 (PubChem CID 102214513) has the molecular formula C82H98O8S2 and a molecular weight of 1275.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID102214513
Molecular FormulaC82H98O8S2
Molecular Weight1275.81 g/mol
Exact Mass1274.67
IUPAC Name[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
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4cc(C(C)C(=O)SCCCCCCSC(=O)C(C)c5ccc6cc(OC(=O)c7ccc(-c8ccc(OCCCCCCCCCCCC)cc8)cc7)ccc6c5)ccc4c3)cc2)cc1
InChIInChI=1S/C82H98O8S2/c1-5-7-9-11-13-15-17-19-21-25-53-87-75-47-41-65(42-48-75)63-29-33-67(34-30-63)79(83)89-77-51-45-71-57-69(37-39-73(71)59-77)61(3)81(85)91-55-27-23-24-28-56-92-82(86)62(4)70-38-40-74-60-78(52-46-72(74)58-70)90-80(84)68-35-31-64(32-36-68)66-43-49-76(50-44-66)88-54-26-22-20-18-16-14-12-10-8-6-2/h29-52,57-62H,5-28,53-56H2,1-4H3
InChIKeyMBBHDONPOBSHJX-UHFFFAOYSA-N
XLogP23.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.81
LogP ≤ 523.35
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-[6-[2-[6-[4-(4-dodecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]-1-oxopropan-2-yl]naphthalen-2-yl] 4-(4-dodecoxyphenyl)benzoate with MolForge

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Related Compounds

[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
[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-[6-[2-[6-[4-(4-dodecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]-1-oxopropan-2-yl]naphthalen-2-yl] 4-(4-dodecoxyphenyl)benzoate?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4cc(C(C)C(=O)SCCCCCCSC(=O)C(C)c5ccc6cc(OC(=O)c7ccc(-c8ccc(OCCCCCCCCCCCC)cc8)cc7)ccc6c5)ccc4c3)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is MBBHDONPOBSHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H98O8S2/c1-5-7-9-11-13-15-17-19-21-25-53-87-75-47-41-65(42-48-75)63-29-33-67(34-30-63)79(83)89-77-51-45-71-57-69(37-39-73(71)59-77)61(3)81(85)91-55-27-23-24-28-56-92-82(86)62(4)70-38-40-74-60-78(52-46-72(74)58-70)90-80(84)68-35-31-64(32-36-68)66-43-49-76(50-44-66)88-54-26-22-20-18-16-14-12-10-8-6-2/h29-52,57-62H,5-28,53-56H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 1275.81 g/mol, XLogP of 23.35, 41 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 102214513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).