[4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate

C34H32Cl2O10 — CID 59641443

IUPAC[4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate
SMILESC=C(Cl)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C(=C)Cl)cc3)cc2)cc1
InChIInChI=1S/C34H32Cl2O10/c1-23(35)31(37)43-21-5-3-19-41-27-11-7-25(8-12-27)33(39)45-29-15-17-30(18-16-29)46-34(40)26-9-13-28(14-10-26)42-20-4-6-22-44-32(38)24(2)36/h7-18H,1-6,19-22H2
InChIKeyATYXQKQLGQAJKN-UHFFFAOYSA-N
MW671.53 g/mol
LogP7.03
Rot. Bonds18

About [4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate

[4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate (PubChem CID 59641443) has the molecular formula C34H32Cl2O10 and a molecular weight of 671.53 g/mol. Its IUPAC name is [4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate.

Molecular Properties

Compound Name[4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate
PubChem CID59641443
Molecular FormulaC34H32Cl2O10
Molecular Weight671.53 g/mol
Exact Mass670.14
IUPAC Name[4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate
SMILESC=C(Cl)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C(=C)Cl)cc3)cc2)cc1
InChIInChI=1S/C34H32Cl2O10/c1-23(35)31(37)43-21-5-3-19-41-27-11-7-25(8-12-27)33(39)45-29-15-17-30(18-16-29)46-34(40)26-9-13-28(14-10-26)42-20-4-6-22-44-32(38)24(2)36/h7-18H,1-6,19-22H2
InChIKeyATYXQKQLGQAJKN-UHFFFAOYSA-N
XLogP7.03
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.53
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446
[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
CID 162105577
[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
[2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 159742028
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate?
The IUPAC name of [4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate (CID 59641443) is [4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate.
What is the SMILES notation for [4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate?
The canonical SMILES for [4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate is C=C(Cl)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C(=C)Cl)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate?
The InChIKey is ATYXQKQLGQAJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2O10/c1-23(35)31(37)43-21-5-3-19-41-27-11-7-25(8-12-27)33(39)45-29-15-17-30(18-16-29)46-34(40)26-9-13-28(14-10-26)42-20-4-6-22-44-32(38)24(2)36/h7-18H,1-6,19-22H2.
What are the key properties of [4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate?
[4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate has a molecular weight of 671.53 g/mol, XLogP of 7.03, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate is sourced from PubChem (CID 59641443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).