methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate

C34H38N2O7 — CID 76736840

IUPACmethyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(OO)c2c(C)cc(C=NN=Cc3ccc(C(=O)OC)cc3)cc2C)cc1
InChIInChI=1S/C34H38N2O7/c1-5-31(37)42-19-9-7-6-8-18-41-30-16-14-28(15-17-30)33(43-39)32-24(2)20-27(21-25(32)3)23-36-35-22-26-10-12-29(13-11-26)34(38)40-4/h5,10-17,20-23,33,39H,1,6-9,18-19H2,2-4H3
InChIKeyOPIAWWWUTDFLQZ-UHFFFAOYSA-N
MW586.69 g/mol
LogP6.79
Rot. Bonds16

About methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate

methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate (PubChem CID 76736840) has the molecular formula C34H38N2O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate
PubChem CID76736840
Molecular FormulaC34H38N2O7
Molecular Weight586.69 g/mol
Exact Mass586.27
IUPAC Namemethyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(OO)c2c(C)cc(C=NN=Cc3ccc(C(=O)OC)cc3)cc2C)cc1
InChIInChI=1S/C34H38N2O7/c1-5-31(37)42-19-9-7-6-8-18-41-30-16-14-28(15-17-30)33(43-39)32-24(2)20-27(21-25(32)3)23-36-35-22-26-10-12-29(13-11-26)34(38)40-4/h5,10-17,20-23,33,39H,1,6-9,18-19H2,2-4H3
InChIKeyOPIAWWWUTDFLQZ-UHFFFAOYSA-N
XLogP6.79
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate
CID 76745382
methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 102136377
methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 118216302
4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate
CID 172959734
(E)-N-[(E)-(3,5-dimethyl-4-methylperoxyphenyl)methylideneamino]-1-(4-methylphenyl)methanimine;formaldehyde;[4-[(E)-[(E)-[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]phenyl] 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate;6-phenoxyhexyl prop-2-enoate
CID 172988140
methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 20615391
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59532830
[4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 165153121
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate (CID 76736840) is methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate is C=CC(=O)OCCCCCCOc1ccc(C(OO)c2c(C)cc(C=NN=Cc3ccc(C(=O)OC)cc3)cc2C)cc1.
What is the InChIKey of methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate?
The InChIKey is OPIAWWWUTDFLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O7/c1-5-31(37)42-19-9-7-6-8-18-41-30-16-14-28(15-17-30)33(43-39)32-24(2)20-27(21-25(32)3)23-36-35-22-26-10-12-29(13-11-26)34(38)40-4/h5,10-17,20-23,33,39H,1,6-9,18-19H2,2-4H3.
What are the key properties of methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate?
methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate has a molecular weight of 586.69 g/mol, XLogP of 6.79, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate is sourced from PubChem (CID 76736840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).