[4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

C66H78O22 — CID 72656062

IUPAC[4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILESC=C=COOCCCCOc1ccc(C=CC(=O)Oc2ccc(OC(=O)C=Cc3ccc(OCCCCOC(=O)C=C)c(OCCCCOC(=O)C=C)c3OCCCCOOC=C=C)cc2)c(OCCCCOC(=O)C=C)c1OCCCCOOC=C=C
InChIInChI=1S/C66H78O22/c1-7-37-81-84-49-22-19-41-73-57-34-26-52(63(77-45-17-15-43-75-59(68)11-5)66(57)80-48-21-24-51-86-83-39-9-3)27-35-61(70)87-54-29-31-55(32-30-54)88-62(71)36-28-53-25-33-56(72-40-13-14-42-74-58(67)10-4)65(79-47-18-16-44-76-60(69)12-6)64(53)78-46-20-23-50-85-82-38-8-2/h10-12,25-39H,1-6,13-24,40-51H2
InChIKeyZVSUNVIMZMPZGX-UHFFFAOYSA-N
MW1223.33 g/mol
LogP11.81
Rot. Bonds51

About [4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

[4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (PubChem CID 72656062) has the molecular formula C66H78O22 and a molecular weight of 1223.33 g/mol. Its IUPAC name is [4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
PubChem CID72656062
Molecular FormulaC66H78O22
Molecular Weight1223.33 g/mol
Exact Mass1222.50
IUPAC Name[4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILESC=C=COOCCCCOc1ccc(C=CC(=O)Oc2ccc(OC(=O)C=Cc3ccc(OCCCCOC(=O)C=C)c(OCCCCOC(=O)C=C)c3OCCCCOOC=C=C)cc2)c(OCCCCOC(=O)C=C)c1OCCCCOOC=C=C
InChIInChI=1S/C66H78O22/c1-7-37-81-84-49-22-19-41-73-57-34-26-52(63(77-45-17-15-43-75-59(68)11-5)66(57)80-48-21-24-51-86-83-39-9-3)27-35-61(70)87-54-29-31-55(32-30-54)88-62(71)36-28-53-25-33-56(72-40-13-14-42-74-58(67)10-4)65(79-47-18-16-44-76-60(69)12-6)64(53)78-46-20-23-50-85-82-38-8-2/h10-12,25-39H,1-6,13-24,40-51H2
InChIKeyZVSUNVIMZMPZGX-UHFFFAOYSA-N
XLogP11.81
TPSA242.26 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds51
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.33
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate with MolForge

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Related Compounds

4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate
CID 91271398
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58914146
1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate
CID 91178194
[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate
CID 68642304
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate
CID 132514180
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
[7-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-9,9-dimethylfluoren-2-yl] 3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 118027453
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
[1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate
CID 58764566

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The IUPAC name of [4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (CID 72656062) is [4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The canonical SMILES for [4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is C=C=COOCCCCOc1ccc(C=CC(=O)Oc2ccc(OC(=O)C=Cc3ccc(OCCCCOC(=O)C=C)c(OCCCCOC(=O)C=C)c3OCCCCOOC=C=C)cc2)c(OCCCCOC(=O)C=C)c1OCCCCOOC=C=C.
What is the InChIKey of [4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The InChIKey is ZVSUNVIMZMPZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78O22/c1-7-37-81-84-49-22-19-41-73-57-34-26-52(63(77-45-17-15-43-75-59(68)11-5)66(57)80-48-21-24-51-86-83-39-9-3)27-35-61(70)87-54-29-31-55(32-30-54)88-62(71)36-28-53-25-33-56(72-40-13-14-42-74-58(67)10-4)65(79-47-18-16-44-76-60(69)12-6)64(53)78-46-20-23-50-85-82-38-8-2/h10-12,25-39H,1-6,13-24,40-51H2.
What are the key properties of [4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
[4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate has a molecular weight of 1223.33 g/mol, XLogP of 11.81, 51 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(4-propa-1,2-dienylperoxybutoxy)-3,4-bis(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyloxy]phenyl] 3-[3,4-bis(4-propa-1,2-dienylperoxybutoxy)-2-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 72656062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).