diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate

C33H33NO5 — CID 56654586

IUPACdiethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)C1(C(=O)OCC)N1CCOCC1
InChIInChI=1S/C33H33NO5/c1-3-38-31(35)30-28(26-18-12-7-13-19-26)29(33(30,32(36)39-4-2)34-20-22-37-23-21-34)27(24-14-8-5-9-15-24)25-16-10-6-11-17-25/h5-19H,3-4,20-23H2,1-2H3
InChIKeyZZLIXIIANVSVIP-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.15
Rot. Bonds8

About diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate

diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate (PubChem CID 56654586) has the molecular formula C33H33NO5 and a molecular weight of 523.63 g/mol. Its IUPAC name is diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate
PubChem CID56654586
Molecular FormulaC33H33NO5
Molecular Weight523.63 g/mol
Exact Mass523.24
IUPAC Namediethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)C1(C(=O)OCC)N1CCOCC1
InChIInChI=1S/C33H33NO5/c1-3-38-31(35)30-28(26-18-12-7-13-19-26)29(33(30,32(36)39-4-2)34-20-22-37-23-21-34)27(24-14-8-5-9-15-24)25-16-10-6-11-17-25/h5-19H,3-4,20-23H2,1-2H3
InChIKeyZZLIXIIANVSVIP-UHFFFAOYSA-N
XLogP5.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate
CID 56650473
Dimethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate
CID 56651152
Diethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate
CID 56651153
2-O-ethyl 3-O,4-O-dimethyl (2S,5R)-1-benzyl-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101762840
diethyl (2S)-5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate
CID 139092038
tetramethyl 1-(1-methyl-2,3,6-triphenylpiperidin-4-yl)-2-phenyl-2H-pyridine-3,4,5,6-tetracarboxylate
CID 15048130
diethyl 3-benzyl-1,2-bis(2-phenylethyl)-3H-pyrazole-4,5-dicarboxylate
CID 44614768
diethyl 8,10,10-triphenyl-2,3,4,10a-tetrahydro-1H-pyrido[1,2-a]azepine-6,7-dicarboxylate
CID 56650472
(3R,5R)-3,4-dibenzyl-5-phenyl-3-(2-phenylmethoxyethyl)morpholin-2-one
CID 101111219
methyl 2-[(3R,5R)-3,4-dibenzyl-2-oxo-5-phenylmorpholin-3-yl]acetate
CID 101111220

Frequently Asked Questions

What is the IUPAC name of diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate (CID 56654586) is diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)C1(C(=O)OCC)N1CCOCC1.
What is the InChIKey of diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate?
The InChIKey is ZZLIXIIANVSVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO5/c1-3-38-31(35)30-28(26-18-12-7-13-19-26)29(33(30,32(36)39-4-2)34-20-22-37-23-21-34)27(24-14-8-5-9-15-24)25-16-10-6-11-17-25/h5-19H,3-4,20-23H2,1-2H3.
What are the key properties of diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate?
diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate has a molecular weight of 523.63 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-benzhydrylidene-1-morpholin-4-yl-3-phenylcyclobut-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 56654586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).