10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate

C63H83N3O9 — CID 18767125

IUPAC10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCOCC(COCCCCCCCCCCOC(=O)C(=C)c1ccc(C#N)cc1)OCCCCCCCCCCOC(=O)C(=C)c1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C63H83N3O9/c1-51(57-34-28-54(46-64)29-35-57)61(67)73-43-25-19-13-6-4-10-16-22-40-70-49-60(72-42-24-18-12-8-9-15-21-27-45-75-63(69)53(3)59-38-32-56(48-66)33-39-59)50-71-41-23-17-11-5-7-14-20-26-44-74-62(68)52(2)58-36-30-55(47-65)31-37-58/h28-39,60H,1-27,40-45,49-50H2
InChIKeyDUQCQQWBASZRDL-UHFFFAOYSA-N
MW1026.37 g/mol
LogP14.15
Rot. Bonds44

About 10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate

10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate (PubChem CID 18767125) has the molecular formula C63H83N3O9 and a molecular weight of 1026.37 g/mol. Its IUPAC name is 10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Name10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate
PubChem CID18767125
Molecular FormulaC63H83N3O9
Molecular Weight1026.37 g/mol
Exact Mass1025.61
IUPAC Name10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCOCC(COCCCCCCCCCCOC(=O)C(=C)c1ccc(C#N)cc1)OCCCCCCCCCCOC(=O)C(=C)c1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C63H83N3O9/c1-51(57-34-28-54(46-64)29-35-57)61(67)73-43-25-19-13-6-4-10-16-22-40-70-49-60(72-42-24-18-12-8-9-15-21-27-45-75-63(69)53(3)59-38-32-56(48-66)33-39-59)50-71-41-23-17-11-5-7-14-20-26-44-74-62(68)52(2)58-36-30-55(47-65)31-37-58/h28-39,60H,1-27,40-45,49-50H2
InChIKeyDUQCQQWBASZRDL-UHFFFAOYSA-N
XLogP14.15
TPSA177.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.37
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate
CID 18767070
octadecyl 2-(4-cyanophenyl)prop-2-enoate
CID 137370257
methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate
CID 18767093
6-[[4-(4-cyanophenyl)benzoyl]amino]hexyl 2-methylprop-2-enoate
CID 171768625
cyclohexyl 2-(4-cyanophenyl)prop-2-enoate
CID 66660518
(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
11-bromoundecyl 4-cyanobenzoate
CID 56605379
pentyl 4-cyanobenzoate
CID 531615
4-(2-hexoxyacetyl)benzonitrile
CID 43800645
decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
CID 102421811
11-sulfanylundecyl 4-cyanobenzoate
CID 56605381
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951

Frequently Asked Questions

What is the IUPAC name of 10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate?
The IUPAC name of 10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate (CID 18767125) is 10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate.
What is the SMILES notation for 10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate?
The canonical SMILES for 10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate is C=C(C(=O)OCCCCCCCCCCOCC(COCCCCCCCCCCOC(=O)C(=C)c1ccc(C#N)cc1)OCCCCCCCCCCOC(=O)C(=C)c1ccc(C#N)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate?
The InChIKey is DUQCQQWBASZRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H83N3O9/c1-51(57-34-28-54(46-64)29-35-57)61(67)73-43-25-19-13-6-4-10-16-22-40-70-49-60(72-42-24-18-12-8-9-15-21-27-45-75-63(69)53(3)59-38-32-56(48-66)33-39-59)50-71-41-23-17-11-5-7-14-20-26-44-74-62(68)52(2)58-36-30-55(47-65)31-37-58/h28-39,60H,1-27,40-45,49-50H2.
What are the key properties of 10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate?
10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate has a molecular weight of 1026.37 g/mol, XLogP of 14.15, 44 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 18767125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).