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

C42H38Br2O4 — CID 53492771

IUPACethyl (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
SMILESCCOC(=O)/C(=C\c1ccc(Br)cc1)C1=C[C@H](c2ccccc2)[C@@](/C=C/c2ccccc2)(/C(=C/c2ccc(Br)cc2)C(=O)OCC)CC1
InChIInChI=1S/C42H38Br2O4/c1-3-47-40(45)37(27-31-15-19-35(43)20-16-31)34-24-26-42(25-23-30-11-7-5-8-12-30,38(29-34)33-13-9-6-10-14-33)39(41(46)48-4-2)28-32-17-21-36(44)22-18-32/h5-23,25,27-29,38H,3-4,24,26H2,1-2H3/b25-23+,37-27-,39-28+/t38-,42+/m1/s1
InChIKeyVJDYXYWIRFVIPY-JEQMPOLYSA-N
MW766.57 g/mol
LogP11.01
Rot. Bonds11

About 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

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 (PubChem CID 53492771) has the molecular formula C42H38Br2O4 and a molecular weight of 766.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID53492771
Molecular FormulaC42H38Br2O4
Molecular Weight766.57 g/mol
Exact Mass764.11
IUPAC Nameethyl (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
SMILESCCOC(=O)/C(=C\c1ccc(Br)cc1)C1=C[C@H](c2ccccc2)[C@@](/C=C/c2ccccc2)(/C(=C/c2ccc(Br)cc2)C(=O)OCC)CC1
InChIInChI=1S/C42H38Br2O4/c1-3-47-40(45)37(27-31-15-19-35(43)20-16-31)34-24-26-42(25-23-30-11-7-5-8-12-30,38(29-34)33-13-9-6-10-14-33)39(41(46)48-4-2)28-32-17-21-36(44)22-18-32/h5-23,25,27-29,38H,3-4,24,26H2,1-2H3/b25-23+,37-27-,39-28+/t38-,42+/m1/s1
InChIKeyVJDYXYWIRFVIPY-JEQMPOLYSA-N
XLogP11.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.57
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate
CID 11036890
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate
CID 72736843
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947
cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231
ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate
CID 46863366
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(=C\c1ccc(Br)cc1)C1=C[C@H](c2ccccc2)[C@@](/C=C/c2ccccc2)(/C(=C/c2ccc(Br)cc2)C(=O)OCC)CC1.
What is the InChIKey of 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?
The InChIKey is VJDYXYWIRFVIPY-JEQMPOLYSA-N. The full InChI is InChI=1S/C42H38Br2O4/c1-3-47-40(45)37(27-31-15-19-35(43)20-16-31)34-24-26-42(25-23-30-11-7-5-8-12-30,38(29-34)33-13-9-6-10-14-33)39(41(46)48-4-2)28-32-17-21-36(44)22-18-32/h5-23,25,27-29,38H,3-4,24,26H2,1-2H3/b25-23+,37-27-,39-28+/t38-,42+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 766.57 g/mol, XLogP of 11.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53492771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).