diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate

C26H28O4 — CID 11036890

IUPACdiethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C[C@H](c2ccccc2)[C@@](/C=C/c2ccccc2)(C(=O)OCC)CC1
InChIInChI=1S/C26H28O4/c1-3-29-24(27)22-16-18-26(25(28)30-4-2,17-15-20-11-7-5-8-12-20)23(19-22)21-13-9-6-10-14-21/h5-15,17,19,23H,3-4,16,18H2,1-2H3/b17-15+/t23-,26+/m1/s1
InChIKeyQKELKGFALTVSFY-SDQZRDCKSA-N
MW404.51 g/mol
LogP5.32
Rot. Bonds7

About diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate

diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate (PubChem CID 11036890) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate
PubChem CID11036890
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Namediethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C[C@H](c2ccccc2)[C@@](/C=C/c2ccccc2)(C(=O)OCC)CC1
InChIInChI=1S/C26H28O4/c1-3-29-24(27)22-16-18-26(25(28)30-4-2,17-15-20-11-7-5-8-12-20)23(19-22)21-13-9-6-10-14-21/h5-15,17,19,23H,3-4,16,18H2,1-2H3/b17-15+/t23-,26+/m1/s1
InChIKeyQKELKGFALTVSFY-SDQZRDCKSA-N
XLogP5.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (Z)-3-(4-bromophenyl)-2-[(3R,4R)-4-[(Z)-1-(4-bromophenyl)-3-ethoxy-3-oxoprop-1-en-2-yl]-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexen-1-yl]prop-2-enoate
CID 53492771
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
ethyl 1-[(E)-3-phenylprop-2-enyl]cyclopropane-1-carboxylate
CID 134865085
cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231
diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate
CID 46938691
3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate
CID 10928516
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091
diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate
CID 101169334

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate?
The IUPAC name of diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate (CID 11036890) is diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate?
The canonical SMILES for diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate is CCOC(=O)C1=C[C@H](c2ccccc2)[C@@](/C=C/c2ccccc2)(C(=O)OCC)CC1.
What is the InChIKey of diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate?
The InChIKey is QKELKGFALTVSFY-SDQZRDCKSA-N. The full InChI is InChI=1S/C26H28O4/c1-3-29-24(27)22-16-18-26(25(28)30-4-2,17-15-20-11-7-5-8-12-20)23(19-22)21-13-9-6-10-14-21/h5-15,17,19,23H,3-4,16,18H2,1-2H3/b17-15+/t23-,26+/m1/s1.
What are the key properties of diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate?
diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate has a molecular weight of 404.51 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 11036890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).