octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate

C61H79NO6 — CID 72616815

IUPACoctan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate
SMILES[C-]#[N+]C(=Cc1ccc(C#Cc2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1)C(=O)OCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)CCCCCC)cc2)cc1
InChIInChI=1S/C61H79NO6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-24-46-65-57-42-34-52(35-43-57)29-28-51-30-32-53(33-31-51)49-59(62-4)61(64)67-48-26-22-21-25-47-66-58-44-40-55(41-45-58)54-36-38-56(39-37-54)60(63)68-50(3)27-23-10-8-6-2/h30-45,49-50H,5-27,46-48H2,1-3H3
InChIKeyQNLCSCWPZMGJSJ-UHFFFAOYSA-N
MW922.30 g/mol
LogP16.57
Rot. Bonds34

About octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate

octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate (PubChem CID 72616815) has the molecular formula C61H79NO6 and a molecular weight of 922.30 g/mol. Its IUPAC name is octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate.

Molecular Properties

Compound Nameoctan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate
PubChem CID72616815
Molecular FormulaC61H79NO6
Molecular Weight922.30 g/mol
Exact Mass921.59
IUPAC Nameoctan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate
SMILES[C-]#[N+]C(=Cc1ccc(C#Cc2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1)C(=O)OCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)CCCCCC)cc2)cc1
InChIInChI=1S/C61H79NO6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-24-46-65-57-42-34-52(35-43-57)29-28-51-30-32-53(33-31-51)49-59(62-4)61(64)67-48-26-22-21-25-47-66-58-44-40-55(41-45-58)54-36-38-56(39-37-54)60(63)68-50(3)27-23-10-8-6-2/h30-45,49-50H,5-27,46-48H2,1-3H3
InChIKeyQNLCSCWPZMGJSJ-UHFFFAOYSA-N
XLogP16.57
TPSA75.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.30
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate with MolForge

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Related Compounds

octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate?
The IUPAC name of octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate (CID 72616815) is octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate.
What is the SMILES notation for octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate?
The canonical SMILES for octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate is [C-]#[N+]C(=Cc1ccc(C#Cc2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1)C(=O)OCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)CCCCCC)cc2)cc1.
What is the InChIKey of octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate?
The InChIKey is QNLCSCWPZMGJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H79NO6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-24-46-65-57-42-34-52(35-43-57)29-28-51-30-32-53(33-31-51)49-59(62-4)61(64)67-48-26-22-21-25-47-66-58-44-40-55(41-45-58)54-36-38-56(39-37-54)60(63)68-50(3)27-23-10-8-6-2/h30-45,49-50H,5-27,46-48H2,1-3H3.
What are the key properties of octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate?
octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate has a molecular weight of 922.30 g/mol, XLogP of 16.57, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate is sourced from PubChem (CID 72616815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).