3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid

C53H62N4O8 — CID 102470579

IUPAC3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid
SMILESCC(C)CCC[C@@H](C)CCOc1ccc(/N=N/c2ccc(C(=O)Oc3cc(OC(=O)c4ccc(/N=N/c5ccc(OCC[C@H](C)CCCC(C)C)cc5)cc4)cc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C53H62N4O8/c1-36(2)9-7-11-38(5)29-31-62-47-25-21-45(22-26-47)56-54-43-17-13-40(14-18-43)52(60)64-49-33-42(51(58)59)34-50(35-49)65-53(61)41-15-19-44(20-16-41)55-57-46-23-27-48(28-24-46)63-32-30-39(6)12-8-10-37(3)4/h13-28,33-39H,7-12,29-32H2,1-6H3,(H,58,59)/b56-54+,57-55+/t38-,39-/m1/s1
InChIKeyXNEHEQKQKSGHLM-JKUJJCHSSA-N
MW883.10 g/mol
LogP15.12
Rot. Bonds25

About 3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid

3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid (PubChem CID 102470579) has the molecular formula C53H62N4O8 and a molecular weight of 883.10 g/mol. Its IUPAC name is 3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid
PubChem CID102470579
Molecular FormulaC53H62N4O8
Molecular Weight883.10 g/mol
Exact Mass882.46
IUPAC Name3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid
SMILESCC(C)CCC[C@@H](C)CCOc1ccc(/N=N/c2ccc(C(=O)Oc3cc(OC(=O)c4ccc(/N=N/c5ccc(OCC[C@H](C)CCCC(C)C)cc5)cc4)cc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C53H62N4O8/c1-36(2)9-7-11-38(5)29-31-62-47-25-21-45(22-26-47)56-54-43-17-13-40(14-18-43)52(60)64-49-33-42(51(58)59)34-50(35-49)65-53(61)41-15-19-44(20-16-41)55-57-46-23-27-48(28-24-46)63-32-30-39(6)12-8-10-37(3)4/h13-28,33-39H,7-12,29-32H2,1-6H3,(H,58,59)/b56-54+,57-55+/t38-,39-/m1/s1
InChIKeyXNEHEQKQKSGHLM-JKUJJCHSSA-N
XLogP15.12
TPSA157.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.10
LogP ≤ 515.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid with MolForge

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Related Compounds

[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
CID 138718417
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid
CID 141048785
[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate
CID 139882304
3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide
CID 132533387
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
4-(4-methylpentoxy)benzoic acid
CID 22645282
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
CID 14250991
[2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate
CID 101400030
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid?
The IUPAC name of 3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid (CID 102470579) is 3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid.
What is the SMILES notation for 3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid?
The canonical SMILES for 3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid is CC(C)CCC[C@@H](C)CCOc1ccc(/N=N/c2ccc(C(=O)Oc3cc(OC(=O)c4ccc(/N=N/c5ccc(OCC[C@H](C)CCCC(C)C)cc5)cc4)cc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid?
The InChIKey is XNEHEQKQKSGHLM-JKUJJCHSSA-N. The full InChI is InChI=1S/C53H62N4O8/c1-36(2)9-7-11-38(5)29-31-62-47-25-21-45(22-26-47)56-54-43-17-13-40(14-18-43)52(60)64-49-33-42(51(58)59)34-50(35-49)65-53(61)41-15-19-44(20-16-41)55-57-46-23-27-48(28-24-46)63-32-30-39(6)12-8-10-37(3)4/h13-28,33-39H,7-12,29-32H2,1-6H3,(H,58,59)/b56-54+,57-55+/t38-,39-/m1/s1.
What are the key properties of 3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid?
3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid has a molecular weight of 883.10 g/mol, XLogP of 15.12, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid is sourced from PubChem (CID 102470579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).