phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate

C29H23NO5 — CID 124722990

IUPACphenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(COc2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1
InChIInChI=1S/C29H23NO5/c31-27-25-20-10-11-21(16-20)26(25)28(32)30(27)22-12-14-23(15-13-22)34-17-18-6-8-19(9-7-18)29(33)35-24-4-2-1-3-5-24/h1-15,20-21,25-26H,16-17H2/t20-,21-,25+,26+/m0/s1
InChIKeyUAIZYGGGQIWUHD-KPOMPZIKSA-N
MW465.51 g/mol
LogP4.80
Rot. Bonds6

About phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate

phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate (PubChem CID 124722990) has the molecular formula C29H23NO5 and a molecular weight of 465.51 g/mol. Its IUPAC name is phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namephenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
PubChem CID124722990
Molecular FormulaC29H23NO5
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Namephenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(COc2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1
InChIInChI=1S/C29H23NO5/c31-27-25-20-10-11-21(16-20)26(25)28(32)30(27)22-12-14-23(15-13-22)34-17-18-6-8-19(9-7-18)29(33)35-24-4-2-1-3-5-24/h1-15,20-21,25-26H,16-17H2/t20-,21-,25+,26+/m0/s1
InChIKeyUAIZYGGGQIWUHD-KPOMPZIKSA-N
XLogP4.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

phenyl 4-[[4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 51710970
(4-benzylphenyl) 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98320507
methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 98105283
(4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 3696891
(4-phenylphenyl) 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 124717694
(4-phenylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2938949
[4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98320500
(1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110061
(4-methylphenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98330293
[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]phenyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate;ethane
CID 159240613
ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate
CID 27276579
(1S,2R,6S,7R)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51710985

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate?
The IUPAC name of phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate (CID 124722990) is phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate?
The canonical SMILES for phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate is O=C(Oc1ccccc1)c1ccc(COc2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1.
What is the InChIKey of phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate?
The InChIKey is UAIZYGGGQIWUHD-KPOMPZIKSA-N. The full InChI is InChI=1S/C29H23NO5/c31-27-25-20-10-11-21(16-20)26(25)28(32)30(27)22-12-14-23(15-13-22)34-17-18-6-8-19(9-7-18)29(33)35-24-4-2-1-3-5-24/h1-15,20-21,25-26H,16-17H2/t20-,21-,25+,26+/m0/s1.
What are the key properties of phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate?
phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate has a molecular weight of 465.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 124722990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).