3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid

C34H45NO5 — CID 67781934

IUPAC3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid
SMILESCCCCCCCC(CCOc1ccc(C(=O)Oc2cc(C(=O)O)ccc2N)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H45NO5/c1-2-3-4-5-6-7-28(34-20-23-16-24(21-34)18-25(17-23)22-34)14-15-39-29-11-8-26(9-12-29)33(38)40-31-19-27(32(36)37)10-13-30(31)35/h8-13,19,23-25,28H,2-7,14-18,20-22,35H2,1H3,(H,36,37)
InChIKeyXTPLFBKHBVNZGJ-UHFFFAOYSA-N
MW547.74 g/mol
LogP8.15
Rot. Bonds14

About 3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid

3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid (PubChem CID 67781934) has the molecular formula C34H45NO5 and a molecular weight of 547.74 g/mol. Its IUPAC name is 3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid.

Molecular Properties

Compound Name3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid
PubChem CID67781934
Molecular FormulaC34H45NO5
Molecular Weight547.74 g/mol
Exact Mass547.33
IUPAC Name3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid
SMILESCCCCCCCC(CCOc1ccc(C(=O)Oc2cc(C(=O)O)ccc2N)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H45NO5/c1-2-3-4-5-6-7-28(34-20-23-16-24(21-34)18-25(17-23)22-34)14-15-39-29-11-8-26(9-12-29)33(38)40-31-19-27(32(36)37)10-13-30(31)35/h8-13,19,23-25,28H,2-7,14-18,20-22,35H2,1H3,(H,36,37)
InChIKeyXTPLFBKHBVNZGJ-UHFFFAOYSA-N
XLogP8.15
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
(4-hexoxyphenyl) 4-aminobenzoate
CID 54274650
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid?
The IUPAC name of 3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid (CID 67781934) is 3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid.
What is the SMILES notation for 3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid?
The canonical SMILES for 3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid is CCCCCCCC(CCOc1ccc(C(=O)Oc2cc(C(=O)O)ccc2N)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid?
The InChIKey is XTPLFBKHBVNZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO5/c1-2-3-4-5-6-7-28(34-20-23-16-24(21-34)18-25(17-23)22-34)14-15-39-29-11-8-26(9-12-29)33(38)40-31-19-27(32(36)37)10-13-30(31)35/h8-13,19,23-25,28H,2-7,14-18,20-22,35H2,1H3,(H,36,37).
What are the key properties of 3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid?
3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid has a molecular weight of 547.74 g/mol, XLogP of 8.15, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1-adamantyl)decoxy]benzoyl]oxy-4-aminobenzoic acid is sourced from PubChem (CID 67781934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).