6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate

C37H40N2O8 — CID 76745382

IUPAC6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(OO)c2ccc3cc(C=NN=Cc4cc(OC)c(OC)c(OC)c4)ccc3c2)cc1
InChIInChI=1S/C37H40N2O8/c1-5-35(40)46-19-9-7-6-8-18-45-32-16-14-28(15-17-32)36(47-41)31-13-12-29-20-26(10-11-30(29)23-31)24-38-39-25-27-21-33(42-2)37(44-4)34(22-27)43-3/h5,10-17,20-25,36,41H,1,6-9,18-19H2,2-4H3
InChIKeyMTOGBZCOTYNBST-UHFFFAOYSA-N
MW640.73 g/mol
LogP7.57
Rot. Bonds18

About 6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate

6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate (PubChem CID 76745382) has the molecular formula C37H40N2O8 and a molecular weight of 640.73 g/mol. Its IUPAC name is 6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate
PubChem CID76745382
Molecular FormulaC37H40N2O8
Molecular Weight640.73 g/mol
Exact Mass640.28
IUPAC Name6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(OO)c2ccc3cc(C=NN=Cc4cc(OC)c(OC)c(OC)c4)ccc3c2)cc1
InChIInChI=1S/C37H40N2O8/c1-5-35(40)46-19-9-7-6-8-18-45-32-16-14-28(15-17-32)36(47-41)31-13-12-29-20-26(10-11-30(29)23-31)24-38-39-25-27-21-33(42-2)37(44-4)34(22-27)43-3/h5,10-17,20-25,36,41H,1,6-9,18-19H2,2-4H3
InChIKeyMTOGBZCOTYNBST-UHFFFAOYSA-N
XLogP7.57
TPSA117.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 76736840
dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate
CID 158543500
[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
6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918
(E)-3-[6-(8-prop-2-enoyloxyoctoxy)naphthalen-2-yl]prop-2-enoic acid
CID 144827008
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
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 (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
CID 20730935
[4-[(Z)-[(Z)-[3-(formyloxymethyl)-4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]phenyl]methylidenehydrazinylidene]methyl]phenyl] 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate
CID 123938726
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
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
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299

Frequently Asked Questions

What is the IUPAC name of 6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate (CID 76745382) is 6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C(OO)c2ccc3cc(C=NN=Cc4cc(OC)c(OC)c(OC)c4)ccc3c2)cc1.
What is the InChIKey of 6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is MTOGBZCOTYNBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O8/c1-5-35(40)46-19-9-7-6-8-18-45-32-16-14-28(15-17-32)36(47-41)31-13-12-29-20-26(10-11-30(29)23-31)24-38-39-25-27-21-33(42-2)37(44-4)34(22-27)43-3/h5,10-17,20-25,36,41H,1,6-9,18-19H2,2-4H3.
What are the key properties of 6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate?
6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 640.73 g/mol, XLogP of 7.57, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 76745382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).