ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate

C36H26O6 — CID 176819843

IUPACethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate
SMILESC=COC(=O)COc1ccc2c(ccc3ccccc32)c1-c1c(OCC(=O)OC=C)ccc2c1ccc1ccccc12
InChIInChI=1S/C36H26O6/c1-3-39-33(37)21-41-31-19-17-27-25-11-7-5-9-23(25)13-15-29(27)35(31)36-30-16-14-24-10-6-8-12-26(24)28(30)18-20-32(36)42-22-34(38)40-4-2/h3-20H,1-2,21-22H2
InChIKeyHXKIKPFJRWKDDF-UHFFFAOYSA-N
MW554.60 g/mol
LogP8.10
Rot. Bonds9

About ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate

ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate (PubChem CID 176819843) has the molecular formula C36H26O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate.

Molecular Properties

Compound Nameethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate
PubChem CID176819843
Molecular FormulaC36H26O6
Molecular Weight554.60 g/mol
Exact Mass554.17
IUPAC Nameethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate
SMILESC=COC(=O)COc1ccc2c(ccc3ccccc32)c1-c1c(OCC(=O)OC=C)ccc2c1ccc1ccccc12
InChIInChI=1S/C36H26O6/c1-3-39-33(37)21-41-31-19-17-27-25-11-7-5-9-23(25)13-15-29(27)35(31)36-30-16-14-24-10-6-8-12-26(24)28(30)18-20-32(36)42-22-34(38)40-4-2/h3-20H,1-2,21-22H2
InChIKeyHXKIKPFJRWKDDF-UHFFFAOYSA-N
XLogP8.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate
CID 176819786
ethenyl 2-[4-[3-(2-ethenoxy-2-oxoethoxy)phenanthren-4-yl]phenanthren-3-yl]oxyacetate
CID 176819798
2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid
CID 176819783
2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride
CID 25112232
1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-ol;sulfane
CID 160621443
ethenyl 2-(2,4-dichlorophenoxy)acetate
CID 11806970
ethenyl 2-(2-benzoylphenoxy)acetate
CID 141075615
[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl] carbonochloridate
CID 143840570
ethenyl 2-(4-benzoylphenoxy)acetate
CID 154092320
1-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]naphthalen-1-yl]naphthalen-2-ol
CID 178030864
phenanthrene;prop-2-enoic acid
CID 88600118
2-[1-[2-[2-[[(2Z)-1-aminopenta-2,4-dienyl]amino]-2-oxoethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetamide
CID 90361042

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate?
The IUPAC name of ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate (CID 176819843) is ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate.
What is the SMILES notation for ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate?
The canonical SMILES for ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate is C=COC(=O)COc1ccc2c(ccc3ccccc32)c1-c1c(OCC(=O)OC=C)ccc2c1ccc1ccccc12.
What is the InChIKey of ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate?
The InChIKey is HXKIKPFJRWKDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O6/c1-3-39-33(37)21-41-31-19-17-27-25-11-7-5-9-23(25)13-15-29(27)35(31)36-30-16-14-24-10-6-8-12-26(24)28(30)18-20-32(36)42-22-34(38)40-4-2/h3-20H,1-2,21-22H2.
What are the key properties of ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate?
ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate has a molecular weight of 554.60 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate is sourced from PubChem (CID 176819843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).