4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid

C32H39NO8 — CID 101104004

IUPAC4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid
SMILESCC(COCCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1)Oc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C32H39NO8/c1-24(41-31-19-16-28(34)22-30(31)33(37)38)23-39-20-8-6-4-2-3-5-7-9-21-40-29-17-14-26(15-18-29)25-10-12-27(13-11-25)32(35)36/h10-19,22,24,34H,2-9,20-21,23H2,1H3,(H,35,36)
InChIKeyXBCPHVZGEOCMOZ-UHFFFAOYSA-N
MW565.66 g/mol
LogP7.65
Rot. Bonds19

About 4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid

4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid (PubChem CID 101104004) has the molecular formula C32H39NO8 and a molecular weight of 565.66 g/mol. Its IUPAC name is 4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid
PubChem CID101104004
Molecular FormulaC32H39NO8
Molecular Weight565.66 g/mol
Exact Mass565.27
IUPAC Name4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid
SMILESCC(COCCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1)Oc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C32H39NO8/c1-24(41-31-19-16-28(34)22-30(31)33(37)38)23-39-20-8-6-4-2-3-5-7-9-21-40-29-17-14-26(15-18-29)25-10-12-27(13-11-25)32(35)36/h10-19,22,24,34H,2-9,20-21,23H2,1H3,(H,35,36)
InChIKeyXBCPHVZGEOCMOZ-UHFFFAOYSA-N
XLogP7.65
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 11103778
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
3-nitro-4-octan-2-yloxyphenol
CID 18521100
4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid
CID 18328399
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid
CID 100915852
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol
CID 14595396
1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene
CID 14418859
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
CID 101024286
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid (CID 101104004) is 4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid is CC(COCCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1)Oc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid?
The InChIKey is XBCPHVZGEOCMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO8/c1-24(41-31-19-16-28(34)22-30(31)33(37)38)23-39-20-8-6-4-2-3-5-7-9-21-40-29-17-14-26(15-18-29)25-10-12-27(13-11-25)32(35)36/h10-19,22,24,34H,2-9,20-21,23H2,1H3,(H,35,36).
What are the key properties of 4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid?
4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid has a molecular weight of 565.66 g/mol, XLogP of 7.65, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-[2-(4-hydroxy-2-nitrophenoxy)propoxy]decoxy]phenyl]benzoic acid is sourced from PubChem (CID 101104004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).