[2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate

C46H40ClN3O10 — CID 153465493

IUPAC[2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C)cc4C)cc3Cl)cc2/C=N/Nc2nc3ccccc3o2)cc1
InChIInChI=1S/C46H40ClN3O10/c1-4-42(51)56-24-10-6-5-9-23-55-35-18-14-31(15-19-35)43(52)58-39-21-16-32(26-34(39)28-48-50-46-49-37-11-7-8-12-41(37)60-46)44(53)59-40-22-17-33(27-36(40)47)45(54)57-38-20-13-29(2)25-30(38)3/h4,7-8,11-22,25-28H,1,5-6,9-10,23-24H2,2-3H3,(H,49,50)/b48-28+
InChIKeyFZBXRRTZPKTTQO-GLXAOURFSA-N
MW830.29 g/mol
LogP9.87
Rot. Bonds18

About [2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate

[2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate (PubChem CID 153465493) has the molecular formula C46H40ClN3O10 and a molecular weight of 830.29 g/mol. Its IUPAC name is [2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
PubChem CID153465493
Molecular FormulaC46H40ClN3O10
Molecular Weight830.29 g/mol
Exact Mass829.24
IUPAC Name[2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C)cc4C)cc3Cl)cc2/C=N/Nc2nc3ccccc3o2)cc1
InChIInChI=1S/C46H40ClN3O10/c1-4-42(51)56-24-10-6-5-9-23-55-35-18-14-31(15-19-35)43(52)58-39-21-16-32(26-34(39)28-48-50-46-49-37-11-7-8-12-41(37)60-46)44(53)59-40-22-17-33(27-36(40)47)45(54)57-38-20-13-29(2)25-30(38)3/h4,7-8,11-22,25-28H,1,5-6,9-10,23-24H2,2-3H3,(H,49,50)/b48-28+
InChIKeyFZBXRRTZPKTTQO-GLXAOURFSA-N
XLogP9.87
TPSA164.85 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.29
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate with MolForge

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Related Compounds

(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoyl]oxyphenyl] 4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 160744420
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172962687
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
[3-methyl-4-[3-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 3-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122390183
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-bis(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-bis(3-prop-2-enoyloxypropoxy)benzoate
CID 134312788
(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 160994368
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The IUPAC name of [2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate (CID 153465493) is [2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate.
What is the SMILES notation for [2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The canonical SMILES for [2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C)cc4C)cc3Cl)cc2/C=N/Nc2nc3ccccc3o2)cc1.
What is the InChIKey of [2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
The InChIKey is FZBXRRTZPKTTQO-GLXAOURFSA-N. The full InChI is InChI=1S/C46H40ClN3O10/c1-4-42(51)56-24-10-6-5-9-23-55-35-18-14-31(15-19-35)43(52)58-39-21-16-32(26-34(39)28-48-50-46-49-37-11-7-8-12-41(37)60-46)44(53)59-40-22-17-33(27-36(40)47)45(54)57-38-20-13-29(2)25-30(38)3/h4,7-8,11-22,25-28H,1,5-6,9-10,23-24H2,2-3H3,(H,49,50)/b48-28+.
What are the key properties of [2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate?
[2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate has a molecular weight of 830.29 g/mol, XLogP of 9.87, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2,4-dimethylphenoxy)carbonylphenyl] 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 153465493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).