(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

C74H88N4O16 — CID 172988140

IUPAC(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
SMILESC=CC(=O)OCCCCCCOc1ccc(C(OO)c2c(C)cc(/C=N/N=C/c3ccc(OC(=O)C4COC5C(OC)COC45)cc3)cc2C)cc1.C=CC(=O)OCCCCCCOc1ccccc1.C=O.COOc1c(C)cc(/C=N/N=C/c2ccc(C)cc2)cc1C
InChIInChI=1S/C40H46N2O10.C18H20N2O2.C15H20O3.CH2O/c1-5-35(43)48-19-9-7-6-8-18-47-31-16-12-30(13-17-31)37(52-45)36-26(2)20-29(21-27(36)3)23-42-41-22-28-10-14-32(15-11-28)51-40(44)33-24-49-39-34(46-4)25-50-38(33)39;1-13-5-7-16(8-6-13)11-19-20-12-17-9-14(2)18(22-21-4)15(3)10-17;1-2-15(16)18-13-9-4-3-8-12-17-14-10-6-5-7-11-14;1-2/h5,10-17,20-23,33-34,37-39,45H,1,6-9,18-19,24-25H2,2-4H3;5-12H,1-4H3;2,5-7,10-11H,1,3-4,8-9,12-13H2;1H2/b41-22+,42-23+;19-11+,20-12+;;
InChIKeyZWPVRVIDTMVBEO-BCVYCIQISA-N
MW1289.53 g/mol
LogP13.51
Rot. Bonds32

About (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

(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 (PubChem CID 172988140) has the molecular formula C74H88N4O16 and a molecular weight of 1289.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172988140
Molecular FormulaC74H88N4O16
Molecular Weight1289.53 g/mol
Exact Mass1288.62
IUPAC Name(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
SMILESC=CC(=O)OCCCCCCOc1ccc(C(OO)c2c(C)cc(/C=N/N=C/c3ccc(OC(=O)C4COC5C(OC)COC45)cc3)cc2C)cc1.C=CC(=O)OCCCCCCOc1ccccc1.C=O.COOc1c(C)cc(/C=N/N=C/c2ccc(C)cc2)cc1C
InChIInChI=1S/C40H46N2O10.C18H20N2O2.C15H20O3.CH2O/c1-5-35(43)48-19-9-7-6-8-18-47-31-16-12-30(13-17-31)37(52-45)36-26(2)20-29(21-27(36)3)23-42-41-22-28-10-14-32(15-11-28)51-40(44)33-24-49-39-34(46-4)25-50-38(33)39;1-13-5-7-16(8-6-13)11-19-20-12-17-9-14(2)18(22-21-4)15(3)10-17;1-2-15(16)18-13-9-4-3-8-12-17-14-10-6-5-7-11-14;1-2/h5,10-17,20-23,33-34,37-39,45H,1,6-9,18-19,24-25H2,2-4H3;5-12H,1-4H3;2,5-7,10-11H,1,3-4,8-9,12-13H2;1H2/b41-22+,42-23+;19-11+,20-12+;;
InChIKeyZWPVRVIDTMVBEO-BCVYCIQISA-N
XLogP13.51
TPSA239.48 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.53
LogP ≤ 513.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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 (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 with MolForge

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Related Compounds

[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
methyl 4-[[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]-3,5-dimethylphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 76736840
6-[4-[hydroperoxy-[6-[[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-yl]methyl]phenoxy]hexyl prop-2-enoate
CID 76745382
[(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59207251
[4-[[(3S,6S)-6-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 58721044
[4-[[(3R,3aR,6S,6aR)-3-[3-(4-phenylphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90790102
[(3S,6S)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoate
CID 58981514
[4-[[(3R,3aR,6S,6aR)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 90961992
[4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 91190279
[4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 169315929
4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate;[(3R,6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[(3R,6R)-6-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-acetyloxybenzoate
CID 161014958
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)OCCCCCCOc1ccc(C(OO)c2c(C)cc(/C=N/N=C/c3ccc(OC(=O)C4COC5C(OC)COC45)cc3)cc2C)cc1.C=CC(=O)OCCCCCCOc1ccccc1.C=O.COOc1c(C)cc(/C=N/N=C/c2ccc(C)cc2)cc1C.
What is the InChIKey of (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?
The InChIKey is ZWPVRVIDTMVBEO-BCVYCIQISA-N. The full InChI is InChI=1S/C40H46N2O10.C18H20N2O2.C15H20O3.CH2O/c1-5-35(43)48-19-9-7-6-8-18-47-31-16-12-30(13-17-31)37(52-45)36-26(2)20-29(21-27(36)3)23-42-41-22-28-10-14-32(15-11-28)51-40(44)33-24-49-39-34(46-4)25-50-38(33)39;1-13-5-7-16(8-6-13)11-19-20-12-17-9-14(2)18(22-21-4)15(3)10-17;1-2-15(16)18-13-9-4-3-8-12-17-14-10-6-5-7-11-14;1-2/h5,10-17,20-23,33-34,37-39,45H,1,6-9,18-19,24-25H2,2-4H3;5-12H,1-4H3;2,5-7,10-11H,1,3-4,8-9,12-13H2;1H2/b41-22+,42-23+;19-11+,20-12+;;.
What are the key properties of (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?
(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 has a molecular weight of 1289.53 g/mol, XLogP of 13.51, 32 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172988140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).