1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one

C36H56N2O4 — CID 137203291

IUPAC1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one
SMILESCCCCCCCCCCCCc1ccc(/N=N/c2c(O)cc(O)c(C(=O)CCCCCCCCCCC)c2O)cc1
InChIInChI=1S/C36H56N2O4/c1-3-5-7-9-11-13-15-16-18-20-22-29-24-26-30(27-25-29)37-38-35-33(41)28-32(40)34(36(35)42)31(39)23-21-19-17-14-12-10-8-6-4-2/h24-28,40-42H,3-23H2,1-2H3/b38-37+
InChIKeyDRSINFHTUPILCS-HEFFKOSUSA-N
MW580.85 g/mol
LogP11.79
Rot. Bonds24

About 1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one

1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one (PubChem CID 137203291) has the molecular formula C36H56N2O4 and a molecular weight of 580.85 g/mol. Its IUPAC name is 1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one.

Molecular Properties

Compound Name1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one
PubChem CID137203291
Molecular FormulaC36H56N2O4
Molecular Weight580.85 g/mol
Exact Mass580.42
IUPAC Name1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one
SMILESCCCCCCCCCCCCc1ccc(/N=N/c2c(O)cc(O)c(C(=O)CCCCCCCCCCC)c2O)cc1
InChIInChI=1S/C36H56N2O4/c1-3-5-7-9-11-13-15-16-18-20-22-29-24-26-30(27-25-29)37-38-35-33(41)28-32(40)34(36(35)42)31(39)23-21-19-17-14-12-10-8-6-4-2/h24-28,40-42H,3-23H2,1-2H3/b38-37+
InChIKeyDRSINFHTUPILCS-HEFFKOSUSA-N
XLogP11.79
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
bis(4-decylphenyl)diazene
CID 71359462
4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol
CID 136601215
4-[(4-dodecylphenyl)diazenyl]phenol
CID 135625479
5,11,17,23-tetrakis[(4-octylphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 136679492
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
CID 102039493
1-[4-[(5-hexyl-2-hydroxyphenyl)diazenyl]phenyl]ethanone
CID 147004042
(4-fluorophenyl)-(4-octylphenyl)diazene
CID 172555601
4-[(4-dodecylphenyl)diazenyl]aniline
CID 142720328

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one?
The IUPAC name of 1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one (CID 137203291) is 1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one.
What is the SMILES notation for 1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one?
The canonical SMILES for 1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one is CCCCCCCCCCCCc1ccc(/N=N/c2c(O)cc(O)c(C(=O)CCCCCCCCCCC)c2O)cc1.
What is the InChIKey of 1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one?
The InChIKey is DRSINFHTUPILCS-HEFFKOSUSA-N. The full InChI is InChI=1S/C36H56N2O4/c1-3-5-7-9-11-13-15-16-18-20-22-29-24-26-30(27-25-29)37-38-35-33(41)28-32(40)34(36(35)42)31(39)23-21-19-17-14-12-10-8-6-4-2/h24-28,40-42H,3-23H2,1-2H3/b38-37+.
What are the key properties of 1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one?
1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one has a molecular weight of 580.85 g/mol, XLogP of 11.79, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one is sourced from PubChem (CID 137203291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).