2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid

C27H36N2O3 — CID 175027789

IUPAC2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid
SMILESCCCCCCCCC(C(=O)O)c1ccc(/N=N/c2ccc(C(=O)CCCC)cc2)cc1
InChIInChI=1S/C27H36N2O3/c1-3-5-7-8-9-10-11-25(27(31)32)21-13-17-23(18-14-21)28-29-24-19-15-22(16-20-24)26(30)12-6-4-2/h13-20,25H,3-12H2,1-2H3,(H,31,32)/b29-28+
InChIKeyYXWDQLQOJQFPGY-ZQHSETAFSA-N
MW436.60 g/mol
LogP8.39
Rot. Bonds15

About 2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid

2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid (PubChem CID 175027789) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid.

Molecular Properties

Compound Name2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid
PubChem CID175027789
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid
SMILESCCCCCCCCC(C(=O)O)c1ccc(/N=N/c2ccc(C(=O)CCCC)cc2)cc1
InChIInChI=1S/C27H36N2O3/c1-3-5-7-8-9-10-11-25(27(31)32)21-13-17-23(18-14-21)28-29-24-19-15-22(16-20-24)26(30)12-6-4-2/h13-20,25H,3-12H2,1-2H3,(H,31,32)/b29-28+
InChIKeyYXWDQLQOJQFPGY-ZQHSETAFSA-N
XLogP8.39
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 79435490
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1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
2-(4-nonylphenyl)octanedioic acid
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10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
1-[4-(1-aminoethyl)phenyl]octan-1-one
CID 67603381
2-(4-nitrophenyl)heptanoic acid
CID 18177956
2-(4-hexanoylphenoxy)decanoic acid
CID 56969633
1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
CID 118530705
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CID 18459559

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid?
The IUPAC name of 2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid (CID 175027789) is 2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid.
What is the SMILES notation for 2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid?
The canonical SMILES for 2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid is CCCCCCCCC(C(=O)O)c1ccc(/N=N/c2ccc(C(=O)CCCC)cc2)cc1.
What is the InChIKey of 2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid?
The InChIKey is YXWDQLQOJQFPGY-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-3-5-7-8-9-10-11-25(27(31)32)21-13-17-23(18-14-21)28-29-24-19-15-22(16-20-24)26(30)12-6-4-2/h13-20,25H,3-12H2,1-2H3,(H,31,32)/b29-28+.
What are the key properties of 2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid?
2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid has a molecular weight of 436.60 g/mol, XLogP of 8.39, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-pentanoylphenyl)diazenyl]phenyl]decanoic acid is sourced from PubChem (CID 175027789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).