methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate

C39H31NO5 — CID 56838578

IUPACmethyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate
SMILESCOC(=O)/C(=C(\OC1(c2ccccc2)CNC(=O)C(c2ccccc2)=C(c2ccccc2)O1)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H31NO5/c1-43-38(42)34(29-19-9-3-10-20-29)36(31-23-13-5-14-24-31)45-39(32-25-15-6-16-26-32)27-40-37(41)33(28-17-7-2-8-18-28)35(44-39)30-21-11-4-12-22-30/h2-26H,27H2,1H3,(H,40,41)/b36-34-
InChIKeyBGHWRFOXOJSQFU-ZSWXBHCYSA-N
MW593.68 g/mol
LogP7.31
Rot. Bonds8

About methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate

methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate (PubChem CID 56838578) has the molecular formula C39H31NO5 and a molecular weight of 593.68 g/mol. Its IUPAC name is methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate
PubChem CID56838578
Molecular FormulaC39H31NO5
Molecular Weight593.68 g/mol
Exact Mass593.22
IUPAC Namemethyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate
SMILESCOC(=O)/C(=C(\OC1(c2ccccc2)CNC(=O)C(c2ccccc2)=C(c2ccccc2)O1)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H31NO5/c1-43-38(42)34(29-19-9-3-10-20-29)36(31-23-13-5-14-24-31)45-39(32-25-15-6-16-26-32)27-40-37(41)33(28-17-7-2-8-18-28)35(44-39)30-21-11-4-12-22-30/h2-26H,27H2,1H3,(H,40,41)/b36-34-
InChIKeyBGHWRFOXOJSQFU-ZSWXBHCYSA-N
XLogP7.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate?
The IUPAC name of methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate (CID 56838578) is methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate is COC(=O)/C(=C(\OC1(c2ccccc2)CNC(=O)C(c2ccccc2)=C(c2ccccc2)O1)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate?
The InChIKey is BGHWRFOXOJSQFU-ZSWXBHCYSA-N. The full InChI is InChI=1S/C39H31NO5/c1-43-38(42)34(29-19-9-3-10-20-29)36(31-23-13-5-14-24-31)45-39(32-25-15-6-16-26-32)27-40-37(41)33(28-17-7-2-8-18-28)35(44-39)30-21-11-4-12-22-30/h2-26H,27H2,1H3,(H,40,41)/b36-34-.
What are the key properties of methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate?
methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate has a molecular weight of 593.68 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(5-oxo-2,6,7-triphenyl-3,4-dihydro-1,4-oxazepin-2-yl)oxy]-2,3-diphenylprop-2-enoate is sourced from PubChem (CID 56838578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).