[2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate

C33H31O8P — CID 71416239

IUPAC[2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate
SMILESCOc1cc(C=Cc2cc(OP(=O)(O)O)c3c(Cc4ccccc4)c(Cc4ccccc4)oc3c2)cc(OC)c1OC
InChIInChI=1S/C33H31O8P/c1-37-30-20-25(21-31(38-2)33(30)39-3)15-14-24-18-28-32(29(19-24)41-42(34,35)36)26(16-22-10-6-4-7-11-22)27(40-28)17-23-12-8-5-9-13-23/h4-15,18-21H,16-17H2,1-3H3,(H2,34,35,36)
InChIKeyZWWBKQWRWADBQC-UHFFFAOYSA-N
MW586.58 g/mol
LogP7.28
Rot. Bonds11

About [2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate

[2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate (PubChem CID 71416239) has the molecular formula C33H31O8P and a molecular weight of 586.58 g/mol. Its IUPAC name is [2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate
PubChem CID71416239
Molecular FormulaC33H31O8P
Molecular Weight586.58 g/mol
Exact Mass586.18
IUPAC Name[2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate
SMILESCOc1cc(C=Cc2cc(OP(=O)(O)O)c3c(Cc4ccccc4)c(Cc4ccccc4)oc3c2)cc(OC)c1OC
InChIInChI=1S/C33H31O8P/c1-37-30-20-25(21-31(38-2)33(30)39-3)15-14-24-18-28-32(29(19-24)41-42(34,35)36)26(16-22-10-6-4-7-11-22)27(40-28)17-23-12-8-5-9-13-23/h4-15,18-21H,16-17H2,1-3H3,(H2,34,35,36)
InChIKeyZWWBKQWRWADBQC-UHFFFAOYSA-N
XLogP7.28
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 11432698
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
CID 59087049
CID 59087049
1-(1-benzofuran-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4041105
acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol
CID 71416233
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
CID 10151116
(E)-N'-(2-phenylacetyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 24637532
1,2,3-trimethoxy-5-[(E)-2-phenylselanylethenyl]benzene
CID 46201364

Frequently Asked Questions

What is the IUPAC name of [2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate?
The IUPAC name of [2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate (CID 71416239) is [2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate.
What is the SMILES notation for [2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate?
The canonical SMILES for [2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate is COc1cc(C=Cc2cc(OP(=O)(O)O)c3c(Cc4ccccc4)c(Cc4ccccc4)oc3c2)cc(OC)c1OC.
What is the InChIKey of [2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate?
The InChIKey is ZWWBKQWRWADBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31O8P/c1-37-30-20-25(21-31(38-2)33(30)39-3)15-14-24-18-28-32(29(19-24)41-42(34,35)36)26(16-22-10-6-4-7-11-22)27(40-28)17-23-12-8-5-9-13-23/h4-15,18-21H,16-17H2,1-3H3,(H2,34,35,36).
What are the key properties of [2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate?
[2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate has a molecular weight of 586.58 g/mol, XLogP of 7.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate is sourced from PubChem (CID 71416239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).