4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid

C39H43NO6 — CID 89284851

IUPAC4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(C(=O)c3ccc(C(C)(C)C)cc3)c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C39H43NO6/c1-5-6-7-8-9-26-45-34-24-16-31(17-25-34)38(44)46-35-22-10-28(11-23-35)27-40(33-20-14-30(15-21-33)37(42)43)36(41)29-12-18-32(19-13-29)39(2,3)4/h10-25H,5-9,26-27H2,1-4H3,(H,42,43)
InChIKeyIDJYJKAGPJDYBC-UHFFFAOYSA-N
MW621.77 g/mol
LogP9.10
Rot. Bonds14

About 4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid

4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid (PubChem CID 89284851) has the molecular formula C39H43NO6 and a molecular weight of 621.77 g/mol. Its IUPAC name is 4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid
PubChem CID89284851
Molecular FormulaC39H43NO6
Molecular Weight621.77 g/mol
Exact Mass621.31
IUPAC Name4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(C(=O)c3ccc(C(C)(C)C)cc3)c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C39H43NO6/c1-5-6-7-8-9-26-45-34-24-16-31(17-25-34)38(44)46-35-22-10-28(11-23-35)27-40(33-20-14-30(15-21-33)37(42)43)36(41)29-12-18-32(19-13-29)39(2,3)4/h10-25H,5-9,26-27H2,1-4H3,(H,42,43)
InChIKeyIDJYJKAGPJDYBC-UHFFFAOYSA-N
XLogP9.10
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid
CID 89284777
2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid
CID 89285027
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid?
The IUPAC name of 4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid (CID 89284851) is 4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(C(=O)c3ccc(C(C)(C)C)cc3)c3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid?
The InChIKey is IDJYJKAGPJDYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43NO6/c1-5-6-7-8-9-26-45-34-24-16-31(17-25-34)38(44)46-35-22-10-28(11-23-35)27-40(33-20-14-30(15-21-33)37(42)43)36(41)29-12-18-32(19-13-29)39(2,3)4/h10-25H,5-9,26-27H2,1-4H3,(H,42,43).
What are the key properties of 4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid?
4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid has a molecular weight of 621.77 g/mol, XLogP of 9.10, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid is sourced from PubChem (CID 89284851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).