4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol

C53H56N2O3 — CID 67847743

IUPAC4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol
SMILESCc1ccccc1/C=C/c1cc(CNCCN(Cc2cc(C)c(O)c(/C=C/c3ccccc3C)c2)Cc2cc(C)c(O)c(/C=C/c3ccccc3C)c2)cc(C)c1O
InChIInChI=1S/C53H56N2O3/c1-36-13-7-10-16-45(36)19-22-48-30-42(27-39(4)51(48)56)33-54-25-26-55(34-43-28-40(5)52(57)49(31-43)23-20-46-17-11-8-14-37(46)2)35-44-29-41(6)53(58)50(32-44)24-21-47-18-12-9-15-38(47)3/h7-24,27-32,54,56-58H,25-26,33-35H2,1-6H3/b22-19+,23-20+,24-21+
InChIKeyBUINPHSHXHRVHB-IKVQWSBMSA-N
MW769.04 g/mol
LogP11.96
Rot. Bonds15

About 4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol

4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol (PubChem CID 67847743) has the molecular formula C53H56N2O3 and a molecular weight of 769.04 g/mol. Its IUPAC name is 4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol.

Molecular Properties

Compound Name4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol
PubChem CID67847743
Molecular FormulaC53H56N2O3
Molecular Weight769.04 g/mol
Exact Mass768.43
IUPAC Name4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol
SMILESCc1ccccc1/C=C/c1cc(CNCCN(Cc2cc(C)c(O)c(/C=C/c3ccccc3C)c2)Cc2cc(C)c(O)c(/C=C/c3ccccc3C)c2)cc(C)c1O
InChIInChI=1S/C53H56N2O3/c1-36-13-7-10-16-45(36)19-22-48-30-42(27-39(4)51(48)56)33-54-25-26-55(34-43-28-40(5)52(57)49(31-43)23-20-46-17-11-8-14-37(46)2)35-44-29-41(6)53(58)50(32-44)24-21-47-18-12-9-15-38(47)3/h7-24,27-32,54,56-58H,25-26,33-35H2,1-6H3/b22-19+,23-20+,24-21+
InChIKeyBUINPHSHXHRVHB-IKVQWSBMSA-N
XLogP11.96
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.04
LogP ≤ 511.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol with MolForge

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Related Compounds

4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol
CID 67847740
4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide
CID 161131243
2,6-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]phenol
CID 28889201
N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine
CID 69031173
4-[(dimethylamino)methyl]-2-methyl-6-(2-phenylprop-1-enyl)phenol
CID 54444397
4-(diethylaminomethyl)-2,6-dimethylphenol
CID 15576438
(E)-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-(2-methylphenyl)prop-2-enamide
CID 8948290
N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine
CID 19369982
4-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]phenol
CID 68737342
2-methyl-4,6-bis[(E)-2-phenylethenyl]phenol
CID 6071425
3-[2-[iodomethyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]ethylamino]-N-(3-methylphenyl)propanamide
CID 130380830
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol?
The IUPAC name of 4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol (CID 67847743) is 4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol.
What is the SMILES notation for 4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol?
The canonical SMILES for 4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol is Cc1ccccc1/C=C/c1cc(CNCCN(Cc2cc(C)c(O)c(/C=C/c3ccccc3C)c2)Cc2cc(C)c(O)c(/C=C/c3ccccc3C)c2)cc(C)c1O.
What is the InChIKey of 4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol?
The InChIKey is BUINPHSHXHRVHB-IKVQWSBMSA-N. The full InChI is InChI=1S/C53H56N2O3/c1-36-13-7-10-16-45(36)19-22-48-30-42(27-39(4)51(48)56)33-54-25-26-55(34-43-28-40(5)52(57)49(31-43)23-20-46-17-11-8-14-37(46)2)35-44-29-41(6)53(58)50(32-44)24-21-47-18-12-9-15-38(47)3/h7-24,27-32,54,56-58H,25-26,33-35H2,1-6H3/b22-19+,23-20+,24-21+.
What are the key properties of 4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol?
4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol has a molecular weight of 769.04 g/mol, XLogP of 11.96, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol is sourced from PubChem (CID 67847743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).