butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate

C44H59O12P — CID 154199339

IUPACbutyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(C=CC(=O)OCCCCCCOP(=O)(O)OCCCCCCOC(=O)C=Cc2ccc(C=CC(=O)OCCCC)cc2)cc1
InChIInChI=1S/C44H59O12P/c1-3-5-31-51-41(45)27-23-37-15-19-39(20-16-37)25-29-43(47)53-33-11-7-9-13-35-55-57(49,50)56-36-14-10-8-12-34-54-44(48)30-26-40-21-17-38(18-22-40)24-28-42(46)52-32-6-4-2/h15-30H,3-14,31-36H2,1-2H3,(H,49,50)
InChIKeyLZARMOULXDYWOZ-UHFFFAOYSA-N
MW810.92 g/mol
LogP9.47
Rot. Bonds30

About butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate

butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate (PubChem CID 154199339) has the molecular formula C44H59O12P and a molecular weight of 810.92 g/mol. Its IUPAC name is butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
PubChem CID154199339
Molecular FormulaC44H59O12P
Molecular Weight810.92 g/mol
Exact Mass810.37
IUPAC Namebutyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(C=CC(=O)OCCCCCCOP(=O)(O)OCCCCCCOC(=O)C=Cc2ccc(C=CC(=O)OCCCC)cc2)cc1
InChIInChI=1S/C44H59O12P/c1-3-5-31-51-41(45)27-23-37-15-19-39(20-16-37)25-29-43(47)53-33-11-7-9-13-35-55-57(49,50)56-36-14-10-8-12-34-54-44(48)30-26-40-21-17-38(18-22-40)24-28-42(46)52-32-6-4-2/h15-30H,3-14,31-36H2,1-2H3,(H,49,50)
InChIKeyLZARMOULXDYWOZ-UHFFFAOYSA-N
XLogP9.47
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
octyl 3-(4-cyanophenyl)prop-2-enoate
CID 174991868
butyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-enoate
CID 89277524
sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate
CID 54607997
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate (CID 154199339) is butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate is CCCCOC(=O)C=Cc1ccc(C=CC(=O)OCCCCCCOP(=O)(O)OCCCCCCOC(=O)C=Cc2ccc(C=CC(=O)OCCCC)cc2)cc1.
What is the InChIKey of butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The InChIKey is LZARMOULXDYWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59O12P/c1-3-5-31-51-41(45)27-23-37-15-19-39(20-16-37)25-29-43(47)53-33-11-7-9-13-35-55-57(49,50)56-36-14-10-8-12-34-54-44(48)30-26-40-21-17-38(18-22-40)24-28-42(46)52-32-6-4-2/h15-30H,3-14,31-36H2,1-2H3,(H,49,50).
What are the key properties of butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate has a molecular weight of 810.92 g/mol, XLogP of 9.47, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 154199339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).