[4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate

C51H54Cl2O11 — CID 72505100

IUPAC[4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate
SMILESO=C(CCCl)OCCCCCCOc1ccc(C(=O)Oc2ccc(C=C3CCC(=Cc4ccc(OC(=O)c5ccc(OCCCCCCOC(=O)CCCl)cc5)cc4)C3=O)cc2)cc1
InChIInChI=1S/C51H54Cl2O11/c52-29-27-47(54)61-33-7-3-1-5-31-59-43-23-15-39(16-24-43)50(57)63-45-19-9-37(10-20-45)35-41-13-14-42(49(41)56)36-38-11-21-46(22-12-38)64-51(58)40-17-25-44(26-18-40)60-32-6-2-4-8-34-62-48(55)28-30-53/h9-12,15-26,35-36H,1-8,13-14,27-34H2
InChIKeyDHIRLWXNWFGLII-UHFFFAOYSA-N
MW913.89 g/mol
LogP11.18
Rot. Bonds26

About [4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate

[4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate (PubChem CID 72505100) has the molecular formula C51H54Cl2O11 and a molecular weight of 913.89 g/mol. Its IUPAC name is [4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate.

Molecular Properties

Compound Name[4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate
PubChem CID72505100
Molecular FormulaC51H54Cl2O11
Molecular Weight913.89 g/mol
Exact Mass912.30
IUPAC Name[4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate
SMILESO=C(CCCl)OCCCCCCOc1ccc(C(=O)Oc2ccc(C=C3CCC(=Cc4ccc(OC(=O)c5ccc(OCCCCCCOC(=O)CCCl)cc5)cc4)C3=O)cc2)cc1
InChIInChI=1S/C51H54Cl2O11/c52-29-27-47(54)61-33-7-3-1-5-31-59-43-23-15-39(16-24-43)50(57)63-45-19-9-37(10-20-45)35-41-13-14-42(49(41)56)36-38-11-21-46(22-12-38)64-51(58)40-17-25-44(26-18-40)60-32-6-2-4-8-34-62-48(55)28-30-53/h9-12,15-26,35-36H,1-8,13-14,27-34H2
InChIKeyDHIRLWXNWFGLII-UHFFFAOYSA-N
XLogP11.18
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.89
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate with MolForge

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Related Compounds

[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 137454130
3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate
CID 59422894
[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
[4-(4-ethoxy-4-oxobutoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 141275696
2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 69497980
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate?
The IUPAC name of [4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate (CID 72505100) is [4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate.
What is the SMILES notation for [4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate?
The canonical SMILES for [4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate is O=C(CCCl)OCCCCCCOc1ccc(C(=O)Oc2ccc(C=C3CCC(=Cc4ccc(OC(=O)c5ccc(OCCCCCCOC(=O)CCCl)cc5)cc4)C3=O)cc2)cc1.
What is the InChIKey of [4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate?
The InChIKey is DHIRLWXNWFGLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54Cl2O11/c52-29-27-47(54)61-33-7-3-1-5-31-59-43-23-15-39(16-24-43)50(57)63-45-19-9-37(10-20-45)35-41-13-14-42(49(41)56)36-38-11-21-46(22-12-38)64-51(58)40-17-25-44(26-18-40)60-32-6-2-4-8-34-62-48(55)28-30-53/h9-12,15-26,35-36H,1-8,13-14,27-34H2.
What are the key properties of [4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate?
[4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate has a molecular weight of 913.89 g/mol, XLogP of 11.18, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate is sourced from PubChem (CID 72505100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).