4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid

C22H27NO5 — CID 20588841

IUPAC4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid
SMILESCCCCCCC(C)Oc1cc([N+](=O)[O-])c(-c2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C22H27NO5/c1-4-5-6-7-8-16(3)28-21-14-20(23(26)27)19(13-15(21)2)17-9-11-18(12-10-17)22(24)25/h9-14,16H,4-8H2,1-3H3,(H,24,25)
InChIKeySXCAKYWZUXMRIW-UHFFFAOYSA-N
MW385.46 g/mol
LogP6.01
Rot. Bonds10

About 4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid

4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid (PubChem CID 20588841) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid.

Molecular Properties

Compound Name4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid
PubChem CID20588841
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid
SMILESCCCCCCC(C)Oc1cc([N+](=O)[O-])c(-c2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C22H27NO5/c1-4-5-6-7-8-16(3)28-21-14-20(23(26)27)19(13-15(21)2)17-9-11-18(12-10-17)22(24)25/h9-14,16H,4-8H2,1-3H3,(H,24,25)
InChIKeySXCAKYWZUXMRIW-UHFFFAOYSA-N
XLogP6.01
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid
CID 18521021
dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 57113201
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
CID 102533198
3-nitro-4-octan-2-yloxyphenol
CID 18521100
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
2-nitro-4-octan-2-yloxyphenol
CID 22922931
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid?
The IUPAC name of 4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid (CID 20588841) is 4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid.
What is the SMILES notation for 4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid?
The canonical SMILES for 4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid is CCCCCCC(C)Oc1cc([N+](=O)[O-])c(-c2ccc(C(=O)O)cc2)cc1C.
What is the InChIKey of 4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid?
The InChIKey is SXCAKYWZUXMRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-4-5-6-7-8-16(3)28-21-14-20(23(26)27)19(13-15(21)2)17-9-11-18(12-10-17)22(24)25/h9-14,16H,4-8H2,1-3H3,(H,24,25).
What are the key properties of 4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid?
4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid has a molecular weight of 385.46 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid is sourced from PubChem (CID 20588841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).