4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid

C31H26N2O5 — CID 162078020

IUPAC4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid
SMILESO=C(CCCc1ccc(/N=N/c2ccc(C(=O)O)cc2)c(O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H26N2O5/c34-29-18-20(12-17-28(29)33-32-22-15-13-21(14-16-22)31(36)37)6-5-11-30(35)38-19-27-25-9-3-1-7-23(25)24-8-2-4-10-26(24)27/h1-4,7-10,12-18,27,34H,5-6,11,19H2,(H,36,37)/b33-32+
InChIKeyZEYRDFCGSUVFCH-ULIFNZDWSA-N
MW506.56 g/mol
LogP7.18
Rot. Bonds9

About 4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid

4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid (PubChem CID 162078020) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid
PubChem CID162078020
Molecular FormulaC31H26N2O5
Molecular Weight506.56 g/mol
Exact Mass506.18
IUPAC Name4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid
SMILESO=C(CCCc1ccc(/N=N/c2ccc(C(=O)O)cc2)c(O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H26N2O5/c34-29-18-20(12-17-28(29)33-32-22-15-13-21(14-16-22)31(36)37)6-5-11-30(35)38-19-27-25-9-3-1-7-23(25)24-8-2-4-10-26(24)27/h1-4,7-10,12-18,27,34H,5-6,11,19H2,(H,36,37)/b33-32+
InChIKeyZEYRDFCGSUVFCH-ULIFNZDWSA-N
XLogP7.18
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoic acid
CID 137350178
4-(4-oxo-4-phenylmethoxybutyl)benzoic acid
CID 101218136
7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate
CID 175239648
22-(9H-fluoren-9-ylmethoxy)-8,15,22-trioxodocosanoic acid
CID 149410071
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethyl 2-bromo-2-methylpropanoate
CID 159835092
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate
CID 71142808
(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 161419154
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
9H-fluoren-9-ylmethyl 7-methyloctanoate
CID 167509149

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid (CID 162078020) is 4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid is O=C(CCCc1ccc(/N=N/c2ccc(C(=O)O)cc2)c(O)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid?
The InChIKey is ZEYRDFCGSUVFCH-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H26N2O5/c34-29-18-20(12-17-28(29)33-32-22-15-13-21(14-16-22)31(36)37)6-5-11-30(35)38-19-27-25-9-3-1-7-23(25)24-8-2-4-10-26(24)27/h1-4,7-10,12-18,27,34H,5-6,11,19H2,(H,36,37)/b33-32+.
What are the key properties of 4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid?
4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid has a molecular weight of 506.56 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-2-hydroxyphenyl]diazenyl]benzoic acid is sourced from PubChem (CID 162078020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).