prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate

C33H36O8 — CID 10973744

IUPACprop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(OCC=C)c(OCC=C)c1)OC(=O)/C=C/c1ccc(OCC=C)c(OCC=C)c1
InChIInChI=1S/C33H36O8/c1-6-17-36-27-14-11-25(22-29(27)38-19-8-3)13-16-32(34)41-31(33(35)40-21-10-5)24-26-12-15-28(37-18-7-2)30(23-26)39-20-9-4/h6-16,22-23,31H,1-5,17-21,24H2/b16-13+/t31-/m0/s1
InChIKeyYAIGIGFVTAEUSC-GSDIUPAVSA-N
MW560.64 g/mol
LogP5.84
Rot. Bonds20

About prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate

prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate (PubChem CID 10973744) has the molecular formula C33H36O8 and a molecular weight of 560.64 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate
PubChem CID10973744
Molecular FormulaC33H36O8
Molecular Weight560.64 g/mol
Exact Mass560.24
IUPAC Nameprop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(OCC=C)c(OCC=C)c1)OC(=O)/C=C/c1ccc(OCC=C)c(OCC=C)c1
InChIInChI=1S/C33H36O8/c1-6-17-36-27-14-11-25(22-29(27)38-19-8-3)13-16-32(34)41-31(33(35)40-21-10-5)24-26-12-15-28(37-18-7-2)30(23-26)39-20-9-4/h6-16,22-23,31H,1-5,17-21,24H2/b16-13+/t31-/m0/s1
InChIKeyYAIGIGFVTAEUSC-GSDIUPAVSA-N
XLogP5.84
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
CID 71654195
prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate
CID 71654357
[3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate
CID 71698903
prop-2-enyl 2-hydroxy-3-(4-methoxy-3-prop-2-enoxyphenyl)propanoate
CID 149406370
3-[3,4-bis(prop-2-enoxy)phenyl]-2-hydroxypropanoic acid
CID 10956821
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680810
methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
CID 177249950
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680868
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680867
prop-2-enyl (E)-3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate
CID 91685630
methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate
CID 177249040
[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162861414

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate?
The IUPAC name of prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate (CID 10973744) is prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate?
The canonical SMILES for prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate is C=CCOC(=O)[C@H](Cc1ccc(OCC=C)c(OCC=C)c1)OC(=O)/C=C/c1ccc(OCC=C)c(OCC=C)c1.
What is the InChIKey of prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate?
The InChIKey is YAIGIGFVTAEUSC-GSDIUPAVSA-N. The full InChI is InChI=1S/C33H36O8/c1-6-17-36-27-14-11-25(22-29(27)38-19-8-3)13-16-32(34)41-31(33(35)40-21-10-5)24-26-12-15-28(37-18-7-2)30(23-26)39-20-9-4/h6-16,22-23,31H,1-5,17-21,24H2/b16-13+/t31-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate?
prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate has a molecular weight of 560.64 g/mol, XLogP of 5.84, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate is sourced from PubChem (CID 10973744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).