4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate

C37H38N2O5 — CID 157407746

IUPAC4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Cc1ccc(/N=N/c2ccc(OC(=O)C(=C)C)cc2)cc1.CCCCOc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C21H20N2O3.C16H18O2/c1-14(2)20(24)13-16-5-7-17(8-6-16)22-23-18-9-11-19(12-10-18)26-21(25)15(3)4;1-2-3-12-18-16-10-6-14(7-11-16)13-4-8-15(17)9-5-13/h5-12H,1,3,13H2,2,4H3;4-11,17H,2-3,12H2,1H3/b23-22+;
InChIKeyBNXPMLCBEHZMOB-PGCQSHBKSA-N
MW590.72 g/mol
LogP9.51
Rot. Bonds12

About 4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate

4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 157407746) has the molecular formula C37H38N2O5 and a molecular weight of 590.72 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate
PubChem CID157407746
Molecular FormulaC37H38N2O5
Molecular Weight590.72 g/mol
Exact Mass590.28
IUPAC Name4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Cc1ccc(/N=N/c2ccc(OC(=O)C(=C)C)cc2)cc1.CCCCOc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C21H20N2O3.C16H18O2/c1-14(2)20(24)13-16-5-7-17(8-6-16)22-23-18-9-11-19(12-10-18)26-21(25)15(3)4;1-2-3-12-18-16-10-6-14(7-11-16)13-4-8-15(17)9-5-13/h5-12H,1,3,13H2,2,4H3;4-11,17H,2-3,12H2,1H3/b23-22+;
InChIKeyBNXPMLCBEHZMOB-PGCQSHBKSA-N
XLogP9.51
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
1-[4-[(4-aminophenyl)diazenyl]phenyl]propan-2-one;1-[4-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]propan-2-one;1-[4-[[4-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]phenyl]propan-2-one;phenol
CID 159467447
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
CID 132609961
[4-[(1-hexadecylpyridin-1-ium-4-yl)diazenyl]phenyl] 2-methylprop-2-enoate bromide
CID 134821563
4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102454980
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenoxy]methyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219776
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628388
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of 4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate (CID 157407746) is 4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for 4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for 4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Cc1ccc(/N=N/c2ccc(OC(=O)C(=C)C)cc2)cc1.CCCCOc1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is BNXPMLCBEHZMOB-PGCQSHBKSA-N. The full InChI is InChI=1S/C21H20N2O3.C16H18O2/c1-14(2)20(24)13-16-5-7-17(8-6-16)22-23-18-9-11-19(12-10-18)26-21(25)15(3)4;1-2-3-12-18-16-10-6-14(7-11-16)13-4-8-15(17)9-5-13/h5-12H,1,3,13H2,2,4H3;4-11,17H,2-3,12H2,1H3/b23-22+;.
What are the key properties of 4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate?
4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 590.72 g/mol, XLogP of 9.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)phenol;[4-[[4-(3-methyl-2-oxobut-3-enyl)phenyl]diazenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 157407746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).