4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane

C85H104N3O9+ — CID 162103275

IUPAC4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane
SMILESC.CCN(CC)CCOc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OC)c(O)c2)cc1.CCN(CC)CCOc1ccc(C2(c3ccc(O)c(O)c3)CC2(C)c2ccccc2)cc1.CC[N+](C)(CC)CCOc1ccc(/C(=C(/C)c2ccccc2)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/3C28H33NO3.CH4/c1-4-29(5-2)17-18-32-24-14-11-22(12-15-24)28(23-13-16-25(30)26(31)19-23)20-27(28,3)21-9-7-6-8-10-21;1-5-29(6-2)18-19-32-25-15-12-23(13-16-25)28(21(3)22-10-8-7-9-11-22)24-14-17-27(31-4)26(30)20-24;1-5-29(4,6-2)18-19-32-25-15-12-23(13-16-25)28(21(3)22-10-8-7-9-11-22)24-14-17-26(30)27(31)20-24;/h6-16,19,30-31H,4-5,17-18,20H2,1-3H3;7-17,20,30H,5-6,18-19H2,1-4H3;7-17,20H,5-6,18-19H2,1-4H3,(H-,30,31);1H4/p+1/b;2*28-21+;
InChIKeyAONJUVLTKHLRDN-WZAIUFDDSA-O
MW1311.78 g/mol
LogP18.14
Rot. Bonds28

About 4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane

4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane (PubChem CID 162103275) has the molecular formula C85H104N3O9+ and a molecular weight of 1311.78 g/mol. Its IUPAC name is 4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane.

Molecular Properties

Compound Name4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane
PubChem CID162103275
Molecular FormulaC85H104N3O9+
Molecular Weight1311.78 g/mol
Exact Mass1310.78
IUPAC Name4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane
SMILESC.CCN(CC)CCOc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OC)c(O)c2)cc1.CCN(CC)CCOc1ccc(C2(c3ccc(O)c(O)c3)CC2(C)c2ccccc2)cc1.CC[N+](C)(CC)CCOc1ccc(/C(=C(/C)c2ccccc2)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/3C28H33NO3.CH4/c1-4-29(5-2)17-18-32-24-14-11-22(12-15-24)28(23-13-16-25(30)26(31)19-23)20-27(28,3)21-9-7-6-8-10-21;1-5-29(6-2)18-19-32-25-15-12-23(13-16-25)28(21(3)22-10-8-7-9-11-22)24-14-17-27(31-4)26(30)20-24;1-5-29(4,6-2)18-19-32-25-15-12-23(13-16-25)28(21(3)22-10-8-7-9-11-22)24-14-17-26(30)27(31)20-24;/h6-16,19,30-31H,4-5,17-18,20H2,1-3H3;7-17,20,30H,5-6,18-19H2,1-4H3;7-17,20H,5-6,18-19H2,1-4H3,(H-,30,31);1H4/p+1/b;2*28-21+;
InChIKeyAONJUVLTKHLRDN-WZAIUFDDSA-O
XLogP18.14
TPSA144.55 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.78
LogP ≤ 518.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane?
The IUPAC name of 4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane (CID 162103275) is 4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane.
What is the SMILES notation for 4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane?
The canonical SMILES for 4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane is C.CCN(CC)CCOc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OC)c(O)c2)cc1.CCN(CC)CCOc1ccc(C2(c3ccc(O)c(O)c3)CC2(C)c2ccccc2)cc1.CC[N+](C)(CC)CCOc1ccc(/C(=C(/C)c2ccccc2)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane?
The InChIKey is AONJUVLTKHLRDN-WZAIUFDDSA-O. The full InChI is InChI=1S/3C28H33NO3.CH4/c1-4-29(5-2)17-18-32-24-14-11-22(12-15-24)28(23-13-16-25(30)26(31)19-23)20-27(28,3)21-9-7-6-8-10-21;1-5-29(6-2)18-19-32-25-15-12-23(13-16-25)28(21(3)22-10-8-7-9-11-22)24-14-17-27(31-4)26(30)20-24;1-5-29(4,6-2)18-19-32-25-15-12-23(13-16-25)28(21(3)22-10-8-7-9-11-22)24-14-17-26(30)27(31)20-24;/h6-16,19,30-31H,4-5,17-18,20H2,1-3H3;7-17,20,30H,5-6,18-19H2,1-4H3;7-17,20H,5-6,18-19H2,1-4H3,(H-,30,31);1H4/p+1/b;2*28-21+;.
What are the key properties of 4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane?
4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane has a molecular weight of 1311.78 g/mol, XLogP of 18.14, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-methyl-2-phenylcyclopropyl]benzene-1,2-diol;5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol;2-[4-[(E)-1-(3,4-dihydroxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl-diethyl-methylazanium;methane is sourced from PubChem (CID 162103275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).