4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid

C23H30N2O5 — CID 18521021

IUPAC4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid
SMILESCCCCCCC(C)Oc1cc([N+](=O)[O-])c(-c2ccc(C(=O)O)cc2)cc1N(C)C
InChIInChI=1S/C23H30N2O5/c1-5-6-7-8-9-16(2)30-22-15-20(25(28)29)19(14-21(22)24(3)4)17-10-12-18(13-11-17)23(26)27/h10-16H,5-9H2,1-4H3,(H,26,27)
InChIKeyRDXSAXCYGHCROX-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.76
Rot. Bonds11

About 4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid

4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid (PubChem CID 18521021) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid
PubChem CID18521021
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid
SMILESCCCCCCC(C)Oc1cc([N+](=O)[O-])c(-c2ccc(C(=O)O)cc2)cc1N(C)C
InChIInChI=1S/C23H30N2O5/c1-5-6-7-8-9-16(2)30-22-15-20(25(28)29)19(14-21(22)24(3)4)17-10-12-18(13-11-17)23(26)27/h10-16H,5-9H2,1-4H3,(H,26,27)
InChIKeyRDXSAXCYGHCROX-UHFFFAOYSA-N
XLogP5.76
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid
CID 20588841
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
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol
CID 20588794
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid?
The IUPAC name of 4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid (CID 18521021) is 4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid.
What is the SMILES notation for 4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid?
The canonical SMILES for 4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid is CCCCCCC(C)Oc1cc([N+](=O)[O-])c(-c2ccc(C(=O)O)cc2)cc1N(C)C.
What is the InChIKey of 4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid?
The InChIKey is RDXSAXCYGHCROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-5-6-7-8-9-16(2)30-22-15-20(25(28)29)19(14-21(22)24(3)4)17-10-12-18(13-11-17)23(26)27/h10-16H,5-9H2,1-4H3,(H,26,27).
What are the key properties of 4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid?
4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid has a molecular weight of 414.50 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid is sourced from PubChem (CID 18521021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).