bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate

C70H100O12 — CID 102208755

IUPACbis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C(=Cc1ccc(OC(=O)C23C4C5C2C2C3C4C52C(=O)Oc2ccc(C=C(C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)cc2)cc1)C(=O)OCCCCCCCCCC
InChIInChI=1S/C70H100O12/c1-5-9-13-17-21-25-29-33-45-77-63(71)55(64(72)78-46-34-30-26-22-18-14-10-6-2)49-51-37-41-53(42-38-51)81-67(75)69-57-60-58(69)62-59(69)61(57)70(60,62)68(76)82-54-43-39-52(40-44-54)50-56(65(73)79-47-35-31-27-23-19-15-11-7-3)66(74)80-48-36-32-28-24-20-16-12-8-4/h37-44,49-50,57-62H,5-36,45-48H2,1-4H3
InChIKeyVZDDDDJAPRYIQP-UHFFFAOYSA-N
MW1133.56 g/mol
LogP16.44
Rot. Bonds46

About bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate

bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate (PubChem CID 102208755) has the molecular formula C70H100O12 and a molecular weight of 1133.56 g/mol. Its IUPAC name is bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate
PubChem CID102208755
Molecular FormulaC70H100O12
Molecular Weight1133.56 g/mol
Exact Mass1132.72
IUPAC Namebis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C(=Cc1ccc(OC(=O)C23C4C5C2C2C3C4C52C(=O)Oc2ccc(C=C(C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)cc2)cc1)C(=O)OCCCCCCCCCC
InChIInChI=1S/C70H100O12/c1-5-9-13-17-21-25-29-33-45-77-63(71)55(64(72)78-46-34-30-26-22-18-14-10-6-2)49-51-37-41-53(42-38-51)81-67(75)69-57-60-58(69)62-59(69)61(57)70(60,62)68(76)82-54-43-39-52(40-44-54)50-56(65(73)79-47-35-31-27-23-19-15-11-7-3)66(74)80-48-36-32-28-24-20-16-12-8-4/h37-44,49-50,57-62H,5-36,45-48H2,1-4H3
InChIKeyVZDDDDJAPRYIQP-UHFFFAOYSA-N
XLogP16.44
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.56
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate
CID 102384297
diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
CID 101126500
4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
CID 43836013
dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate
CID 101140816
ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate
CID 101140814
4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid
CID 171158859
4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
CID 43836006
hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
CID 141184903
bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate
CID 59768697
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10167699

Frequently Asked Questions

What is the IUPAC name of bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate?
The IUPAC name of bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate (CID 102208755) is bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate.
What is the SMILES notation for bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate?
The canonical SMILES for bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate is CCCCCCCCCCOC(=O)C(=Cc1ccc(OC(=O)C23C4C5C2C2C3C4C52C(=O)Oc2ccc(C=C(C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)cc2)cc1)C(=O)OCCCCCCCCCC.
What is the InChIKey of bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate?
The InChIKey is VZDDDDJAPRYIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H100O12/c1-5-9-13-17-21-25-29-33-45-77-63(71)55(64(72)78-46-34-30-26-22-18-14-10-6-2)49-51-37-41-53(42-38-51)81-67(75)69-57-60-58(69)62-59(69)61(57)70(60,62)68(76)82-54-43-39-52(40-44-54)50-56(65(73)79-47-35-31-27-23-19-15-11-7-3)66(74)80-48-36-32-28-24-20-16-12-8-4/h37-44,49-50,57-62H,5-36,45-48H2,1-4H3.
What are the key properties of bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate?
bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate has a molecular weight of 1133.56 g/mol, XLogP of 16.44, 46 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate is sourced from PubChem (CID 102208755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).