(4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate

C81H95N3O12 — CID 18767073

IUPAC(4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate
SMILESC=C(C(=O)Oc1ccc(C#N)cc1)c1ccc(OCCCCCCCCCCOC(CC)(OCCCCCCCCCCOc2ccc(C(=C)C(=O)Oc3ccc(C#N)cc3)cc2)OCCCCCCCCCCOc2ccc(C(=C)C(=O)Oc3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C81H95N3O12/c1-5-81(91-57-27-21-15-9-6-12-18-24-54-88-72-48-36-69(37-49-72)63(2)78(85)94-75-42-30-66(60-82)31-43-75,92-58-28-22-16-10-7-13-19-25-55-89-73-50-38-70(39-51-73)64(3)79(86)95-76-44-32-67(61-83)33-45-76)93-59-29-23-17-11-8-14-20-26-56-90-74-52-40-71(41-53-74)65(4)80(87)96-77-46-34-68(62-84)35-47-77/h30-53H,2-29,54-59H2,1H3
InChIKeyDVUMVZOOYSYKOD-UHFFFAOYSA-N
MW1302.66 g/mol
LogP19.17
Rot. Bonds49

About (4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate

(4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate (PubChem CID 18767073) has the molecular formula C81H95N3O12 and a molecular weight of 1302.66 g/mol. Its IUPAC name is (4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate
PubChem CID18767073
Molecular FormulaC81H95N3O12
Molecular Weight1302.66 g/mol
Exact Mass1301.69
IUPAC Name(4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate
SMILESC=C(C(=O)Oc1ccc(C#N)cc1)c1ccc(OCCCCCCCCCCOC(CC)(OCCCCCCCCCCOc2ccc(C(=C)C(=O)Oc3ccc(C#N)cc3)cc2)OCCCCCCCCCCOc2ccc(C(=C)C(=O)Oc3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C81H95N3O12/c1-5-81(91-57-27-21-15-9-6-12-18-24-54-88-72-48-36-69(37-49-72)63(2)78(85)94-75-42-30-66(60-82)31-43-75,92-58-28-22-16-10-7-13-19-25-55-89-73-50-38-70(39-51-73)64(3)79(86)95-76-44-32-67(61-83)33-45-76)93-59-29-23-17-11-8-14-20-26-56-90-74-52-40-71(41-53-74)65(4)80(87)96-77-46-34-68(62-84)35-47-77/h30-53H,2-29,54-59H2,1H3
InChIKeyDVUMVZOOYSYKOD-UHFFFAOYSA-N
XLogP19.17
TPSA205.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds49
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.66
LogP ≤ 519.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate with MolForge

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Related Compounds

octadecyl 2-(4-cyanophenyl)prop-2-enoate
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(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
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4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-decoxybenzonitrile
CID 19021371
ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate
CID 70191731
(4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 174617791
10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate
CID 18767125
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate?
The IUPAC name of (4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate (CID 18767073) is (4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate?
The canonical SMILES for (4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate is C=C(C(=O)Oc1ccc(C#N)cc1)c1ccc(OCCCCCCCCCCOC(CC)(OCCCCCCCCCCOc2ccc(C(=C)C(=O)Oc3ccc(C#N)cc3)cc2)OCCCCCCCCCCOc2ccc(C(=C)C(=O)Oc3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate?
The InChIKey is DVUMVZOOYSYKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H95N3O12/c1-5-81(91-57-27-21-15-9-6-12-18-24-54-88-72-48-36-69(37-49-72)63(2)78(85)94-75-42-30-66(60-82)31-43-75,92-58-28-22-16-10-7-13-19-25-55-89-73-50-38-70(39-51-73)64(3)79(86)95-76-44-32-67(61-83)33-45-76)93-59-29-23-17-11-8-14-20-26-56-90-74-52-40-71(41-53-74)65(4)80(87)96-77-46-34-68(62-84)35-47-77/h30-53H,2-29,54-59H2,1H3.
What are the key properties of (4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate?
(4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate has a molecular weight of 1302.66 g/mol, XLogP of 19.17, 49 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 18767073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).