methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C23H21NO5 — CID 146331268

IUPACmethyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(C(N)=O)C2C=CC1(C(Cc1ccccc1)Oc1ccccc1)O2
InChIInChI=1S/C23H21NO5/c1-27-22(26)20-19(21(24)25)17-12-13-23(20,29-17)18(14-15-8-4-2-5-9-15)28-16-10-6-3-7-11-16/h2-13,17-18H,14H2,1H3,(H2,24,25)
InChIKeyKPJBIMODEBTMKM-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.34
Rot. Bonds7

About methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 146331268) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID146331268
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Namemethyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(C(N)=O)C2C=CC1(C(Cc1ccccc1)Oc1ccccc1)O2
InChIInChI=1S/C23H21NO5/c1-27-22(26)20-19(21(24)25)17-12-13-23(20,29-17)18(14-15-8-4-2-5-9-15)28-16-10-6-3-7-11-16/h2-13,17-18H,14H2,1H3,(H2,24,25)
InChIKeyKPJBIMODEBTMKM-UHFFFAOYSA-N
XLogP2.34
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 146331212
dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 146331272
dimethyl 1-[(1S)-1-anilino-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835082
dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400381
methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331213
methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331054
dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400317
methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331043
methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 165157268
methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331315
methyl 2-methyl-3-phenylpropanoate
CID 11105919
ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331295

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 146331268) is methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(C(N)=O)C2C=CC1(C(Cc1ccccc1)Oc1ccccc1)O2.
What is the InChIKey of methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is KPJBIMODEBTMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-27-22(26)20-19(21(24)25)17-12-13-23(20,29-17)18(14-15-8-4-2-5-9-15)28-16-10-6-3-7-11-16/h2-13,17-18H,14H2,1H3,(H2,24,25).
What are the key properties of methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 146331268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).