4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane

C104H99Cl7O6 — CID 160618512

IUPAC4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane
SMILESC.C/C=C/Cc1cc(C)c(O)c(-c2cc(C/C=C/C)cc(Cl)c2O)c1.C/C=C/Cc1cc(Cl)c(O)c(-c2cc(Cl)c(C)c(C/C=C/C)c2)c1.Cc1c(Cl)cc(-c2cc(C/C=C/c3ccccc3)cc(Cl)c2O)cc1C/C=C/c1ccccc1.Oc1c(Cl)cc(C/C=C/c2ccccc2)cc1-c1cc(C/C=C/c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C31H26Cl2O.C30H24Cl2O2.C21H22Cl2O.C21H23ClO2.CH4/c1-22-26(17-9-15-24-12-6-3-7-13-24)20-27(21-29(22)32)28-18-25(19-30(33)31(28)34)16-8-14-23-10-4-2-5-11-23;31-27-19-23(15-7-13-21-9-3-1-4-10-21)17-25(29(27)33)26-18-24(20-28(32)30(26)34)16-8-14-22-11-5-2-6-12-22;1-4-6-8-15-10-18(21(24)20(23)11-15)17-12-16(9-7-5-2)14(3)19(22)13-17;1-4-6-8-15-10-14(3)20(23)17(11-15)18-12-16(9-7-5-2)13-19(22)21(18)24;/h2-15,18-21,34H,16-17H2,1H3;1-14,17-20,33-34H,15-16H2;4-7,10-13,24H,8-9H2,1-3H3;4-7,10-13,23-24H,8-9H2,1-3H3;1H4/b14-8+,15-9+;13-7+,14-8+;2*6-4+,7-5+;
InChIKeyRGKATVCYEWNJAW-WPXFVIPESA-N
MW1693.10 g/mol
LogP31.28
Rot. Bonds24

About 4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane

4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane (PubChem CID 160618512) has the molecular formula C104H99Cl7O6 and a molecular weight of 1693.10 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane
PubChem CID160618512
Molecular FormulaC104H99Cl7O6
Molecular Weight1693.10 g/mol
Exact Mass1688.53
IUPAC Name4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane
SMILESC.C/C=C/Cc1cc(C)c(O)c(-c2cc(C/C=C/C)cc(Cl)c2O)c1.C/C=C/Cc1cc(Cl)c(O)c(-c2cc(Cl)c(C)c(C/C=C/C)c2)c1.Cc1c(Cl)cc(-c2cc(C/C=C/c3ccccc3)cc(Cl)c2O)cc1C/C=C/c1ccccc1.Oc1c(Cl)cc(C/C=C/c2ccccc2)cc1-c1cc(C/C=C/c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C31H26Cl2O.C30H24Cl2O2.C21H22Cl2O.C21H23ClO2.CH4/c1-22-26(17-9-15-24-12-6-3-7-13-24)20-27(21-29(22)32)28-18-25(19-30(33)31(28)34)16-8-14-23-10-4-2-5-11-23;31-27-19-23(15-7-13-21-9-3-1-4-10-21)17-25(29(27)33)26-18-24(20-28(32)30(26)34)16-8-14-22-11-5-2-6-12-22;1-4-6-8-15-10-18(21(24)20(23)11-15)17-12-16(9-7-5-2)14(3)19(22)13-17;1-4-6-8-15-10-14(3)20(23)17(11-15)18-12-16(9-7-5-2)13-19(22)21(18)24;/h2-15,18-21,34H,16-17H2,1H3;1-14,17-20,33-34H,15-16H2;4-7,10-13,24H,8-9H2,1-3H3;4-7,10-13,23-24H,8-9H2,1-3H3;1H4/b14-8+,15-9+;13-7+,14-8+;2*6-4+,7-5+;
InChIKeyRGKATVCYEWNJAW-WPXFVIPESA-N
XLogP31.28
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001693.10
LogP ≤ 531.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane?
The IUPAC name of 4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane (CID 160618512) is 4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane.
What is the SMILES notation for 4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane?
The canonical SMILES for 4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane is C.C/C=C/Cc1cc(C)c(O)c(-c2cc(C/C=C/C)cc(Cl)c2O)c1.C/C=C/Cc1cc(Cl)c(O)c(-c2cc(Cl)c(C)c(C/C=C/C)c2)c1.Cc1c(Cl)cc(-c2cc(C/C=C/c3ccccc3)cc(Cl)c2O)cc1C/C=C/c1ccccc1.Oc1c(Cl)cc(C/C=C/c2ccccc2)cc1-c1cc(C/C=C/c2ccccc2)cc(Cl)c1O.
What is the InChIKey of 4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane?
The InChIKey is RGKATVCYEWNJAW-WPXFVIPESA-N. The full InChI is InChI=1S/C31H26Cl2O.C30H24Cl2O2.C21H22Cl2O.C21H23ClO2.CH4/c1-22-26(17-9-15-24-12-6-3-7-13-24)20-27(21-29(22)32)28-18-25(19-30(33)31(28)34)16-8-14-23-10-4-2-5-11-23;31-27-19-23(15-7-13-21-9-3-1-4-10-21)17-25(29(27)33)26-18-24(20-28(32)30(26)34)16-8-14-22-11-5-2-6-12-22;1-4-6-8-15-10-18(21(24)20(23)11-15)17-12-16(9-7-5-2)14(3)19(22)13-17;1-4-6-8-15-10-14(3)20(23)17(11-15)18-12-16(9-7-5-2)13-19(22)21(18)24;/h2-15,18-21,34H,16-17H2,1H3;1-14,17-20,33-34H,15-16H2;4-7,10-13,24H,8-9H2,1-3H3;4-7,10-13,23-24H,8-9H2,1-3H3;1H4/b14-8+,15-9+;13-7+,14-8+;2*6-4+,7-5+;.
What are the key properties of 4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane?
4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane has a molecular weight of 1693.10 g/mol, XLogP of 31.28, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane is sourced from PubChem (CID 160618512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).