prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate

C38H30O6 — CID 176819786

IUPACprop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate
SMILESC=CCOC(=O)COc1ccc2c(ccc3ccccc32)c1-c1c(OCC(=O)OCC=C)ccc2c1ccc1ccccc12
InChIInChI=1S/C38H30O6/c1-3-21-41-35(39)23-43-33-19-17-29-27-11-7-5-9-25(27)13-15-31(29)37(33)38-32-16-14-26-10-6-8-12-28(26)30(32)18-20-34(38)44-24-36(40)42-22-4-2/h3-20H,1-2,21-24H2
InChIKeySCJLBCODQAENCQ-UHFFFAOYSA-N
MW582.65 g/mol
LogP8.18
Rot. Bonds11

About prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate

prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate (PubChem CID 176819786) has the molecular formula C38H30O6 and a molecular weight of 582.65 g/mol. Its IUPAC name is prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate
PubChem CID176819786
Molecular FormulaC38H30O6
Molecular Weight582.65 g/mol
Exact Mass582.20
IUPAC Nameprop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate
SMILESC=CCOC(=O)COc1ccc2c(ccc3ccccc32)c1-c1c(OCC(=O)OCC=C)ccc2c1ccc1ccccc12
InChIInChI=1S/C38H30O6/c1-3-21-41-35(39)23-43-33-19-17-29-27-11-7-5-9-25(27)13-15-31(29)37(33)38-32-16-14-26-10-6-8-12-28(26)30(32)18-20-34(38)44-24-36(40)42-22-4-2/h3-20H,1-2,21-24H2
InChIKeySCJLBCODQAENCQ-UHFFFAOYSA-N
XLogP8.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate
CID 176819843
2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid
CID 176819783
ethenyl 2-[4-[3-(2-ethenoxy-2-oxoethoxy)phenanthren-4-yl]phenanthren-3-yl]oxyacetate
CID 176819798
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
2-[1-[2-[2-[[(2Z)-1-aminopenta-2,4-dienyl]amino]-2-oxoethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetamide
CID 90361042
(E)-3-(2-prop-2-enoxynaphthalen-1-yl)prop-2-enamide
CID 170876678
methyl 2-prop-2-enoxynaphthalene-1-carboxylate
CID 118875774
[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl] carbonochloridate
CID 143840570
4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutyl prop-2-enoate
CID 22913120
2-(1-bromonaphthalen-2-yl)oxy-N,N-bis(prop-2-enyl)acetamide
CID 112774907
bis(prop-2-enyl) naphthalene-1,2-dicarboxylate
CID 19710369

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate?
The IUPAC name of prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate (CID 176819786) is prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate.
What is the SMILES notation for prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate?
The canonical SMILES for prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate is C=CCOC(=O)COc1ccc2c(ccc3ccccc32)c1-c1c(OCC(=O)OCC=C)ccc2c1ccc1ccccc12.
What is the InChIKey of prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate?
The InChIKey is SCJLBCODQAENCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O6/c1-3-21-41-35(39)23-43-33-19-17-29-27-11-7-5-9-25(27)13-15-31(29)37(33)38-32-16-14-26-10-6-8-12-28(26)30(32)18-20-34(38)44-24-36(40)42-22-4-2/h3-20H,1-2,21-24H2.
What are the key properties of prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate?
prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate has a molecular weight of 582.65 g/mol, XLogP of 8.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate is sourced from PubChem (CID 176819786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).