dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)

C48H64O8 — CID 162035860

IUPACdimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)
SMILESCC.CC.CC.CC.COC(=O)C1C(c2ccccc2)C(C(=O)OC)C1c1ccccc1.COC(=O)C=Cc1ccccc1.COC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H20O4.2C10H10O2.4C2H6/c1-23-19(21)17-15(13-9-5-3-6-10-13)18(20(22)24-2)16(17)14-11-7-4-8-12-14;2*1-12-10(11)8-7-9-5-3-2-4-6-9;4*1-2/h3-12,15-18H,1-2H3;2*2-8H,1H3;4*1-2H3
InChIKeyYWQBKDYJDMBTJJ-UHFFFAOYSA-N
MW769.03 g/mol
LogP11.00
Rot. Bonds8

About dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)

dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate) (PubChem CID 162035860) has the molecular formula C48H64O8 and a molecular weight of 769.03 g/mol. Its IUPAC name is dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate).

Molecular Properties

Compound Namedimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)
PubChem CID162035860
Molecular FormulaC48H64O8
Molecular Weight769.03 g/mol
Exact Mass768.46
IUPAC Namedimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)
SMILESCC.CC.CC.CC.COC(=O)C1C(c2ccccc2)C(C(=O)OC)C1c1ccccc1.COC(=O)C=Cc1ccccc1.COC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H20O4.2C10H10O2.4C2H6/c1-23-19(21)17-15(13-9-5-3-6-10-13)18(20(22)24-2)16(17)14-11-7-4-8-12-14;2*1-12-10(11)8-7-9-5-3-2-4-6-9;4*1-2/h3-12,15-18H,1-2H3;2*2-8H,1H3;4*1-2H3
InChIKeyYWQBKDYJDMBTJJ-UHFFFAOYSA-N
XLogP11.00
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.03
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate) with MolForge

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Related Compounds

methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
CID 70180890
[dimethoxy(methyl)silyl] (E)-3-phenylprop-2-enoate
CID 175667784
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
trimethoxysilyl (E)-3-phenylprop-2-enoate
CID 68833858
dimethylamino (E)-3-phenylprop-2-enoate
CID 174325231
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)?
The IUPAC name of dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate) (CID 162035860) is dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate).
What is the SMILES notation for dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)?
The canonical SMILES for dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate) is CC.CC.CC.CC.COC(=O)C1C(c2ccccc2)C(C(=O)OC)C1c1ccccc1.COC(=O)C=Cc1ccccc1.COC(=O)C=Cc1ccccc1.
What is the InChIKey of dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)?
The InChIKey is YWQBKDYJDMBTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4.2C10H10O2.4C2H6/c1-23-19(21)17-15(13-9-5-3-6-10-13)18(20(22)24-2)16(17)14-11-7-4-8-12-14;2*1-12-10(11)8-7-9-5-3-2-4-6-9;4*1-2/h3-12,15-18H,1-2H3;2*2-8H,1H3;4*1-2H3.
What are the key properties of dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)?
dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate) has a molecular weight of 769.03 g/mol, XLogP of 11.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate) is sourced from PubChem (CID 162035860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).