[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate

C77H64N4O16 — CID 155757367

IUPAC[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C(=C(C#N)C(=O)OCC(COC(=O)C(C#N)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)(COC(=O)C(C#N)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)COC(=O)C(C#N)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C77H64N4O16/c1-86-57-25-9-49(10-26-57)69(50-11-27-58(87-2)28-12-50)65(41-78)73(82)94-45-77(46-95-74(83)66(42-79)70(51-13-29-59(88-3)30-14-51)52-15-31-60(89-4)32-16-52,47-96-75(84)67(43-80)71(53-17-33-61(90-5)34-18-53)54-19-35-62(91-6)36-20-54)48-97-76(85)68(44-81)72(55-21-37-63(92-7)38-22-55)56-23-39-64(93-8)40-24-56/h9-40H,45-48H2,1-8H3
InChIKeyTXOCLLKDOXNBGN-UHFFFAOYSA-N
MW1301.37 g/mol
LogP12.32
Rot. Bonds28

About [3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate

[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate (PubChem CID 155757367) has the molecular formula C77H64N4O16 and a molecular weight of 1301.37 g/mol. Its IUPAC name is [3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate
PubChem CID155757367
Molecular FormulaC77H64N4O16
Molecular Weight1301.37 g/mol
Exact Mass1300.43
IUPAC Name[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C(=C(C#N)C(=O)OCC(COC(=O)C(C#N)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)(COC(=O)C(C#N)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)COC(=O)C(C#N)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C77H64N4O16/c1-86-57-25-9-49(10-26-57)69(50-11-27-58(87-2)28-12-50)65(41-78)73(82)94-45-77(46-95-74(83)66(42-79)70(51-13-29-59(88-3)30-14-51)52-15-31-60(89-4)32-16-52,47-96-75(84)67(43-80)71(53-17-33-61(90-5)34-18-53)54-19-35-62(91-6)36-20-54)48-97-76(85)68(44-81)72(55-21-37-63(92-7)38-22-55)56-23-39-64(93-8)40-24-56/h9-40H,45-48H2,1-8H3
InChIKeyTXOCLLKDOXNBGN-UHFFFAOYSA-N
XLogP12.32
TPSA274.20 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.37
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 67259989
[3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 102208374
2-cyano-3-(4-methoxyphenyl)but-2-enamide
CID 5153465
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 161071056
butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate
CID 18721051
butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate
CID 90282550
methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 12935020
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid
CID 19766912
(E)-2-cyano-3-(4-methoxyanilino)but-2-enamide
CID 793537
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929

Frequently Asked Questions

What is the IUPAC name of [3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate (CID 155757367) is [3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate is COc1ccc(C(=C(C#N)C(=O)OCC(COC(=O)C(C#N)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)(COC(=O)C(C#N)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)COC(=O)C(C#N)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate?
The InChIKey is TXOCLLKDOXNBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H64N4O16/c1-86-57-25-9-49(10-26-57)69(50-11-27-58(87-2)28-12-50)65(41-78)73(82)94-45-77(46-95-74(83)66(42-79)70(51-13-29-59(88-3)30-14-51)52-15-31-60(89-4)32-16-52,47-96-75(84)67(43-80)71(53-17-33-61(90-5)34-18-53)54-19-35-62(91-6)36-20-54)48-97-76(85)68(44-81)72(55-21-37-63(92-7)38-22-55)56-23-39-64(93-8)40-24-56/h9-40H,45-48H2,1-8H3.
What are the key properties of [3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate?
[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate has a molecular weight of 1301.37 g/mol, XLogP of 12.32, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 155757367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).