4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid

C27H37NO4 — CID 24785721

IUPAC4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid
SMILESCCCCCOc1c(C(C)(C)C)cc(C(=O)Nc2ccc(C(=O)O)cc2)cc1C(C)(C)C
InChIInChI=1S/C27H37NO4/c1-8-9-10-15-32-23-21(26(2,3)4)16-19(17-22(23)27(5,6)7)24(29)28-20-13-11-18(12-14-20)25(30)31/h11-14,16-17H,8-10,15H2,1-7H3,(H,28,29)(H,30,31)
InChIKeyJTLSDXMBQVDLTC-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.80
Rot. Bonds8

About 4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid

4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid (PubChem CID 24785721) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid
PubChem CID24785721
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid
SMILESCCCCCOc1c(C(C)(C)C)cc(C(=O)Nc2ccc(C(=O)O)cc2)cc1C(C)(C)C
InChIInChI=1S/C27H37NO4/c1-8-9-10-15-32-23-21(26(2,3)4)16-19(17-22(23)27(5,6)7)24(29)28-20-13-11-18(12-14-20)25(30)31/h11-14,16-17H,8-10,15H2,1-7H3,(H,28,29)(H,30,31)
InChIKeyJTLSDXMBQVDLTC-UHFFFAOYSA-N
XLogP6.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-3,5-dichloro-4-pentoxybenzamide
CID 18848410
3,5-dichloro-N-(4-chlorophenyl)-4-heptoxybenzamide
CID 18848534
3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-pentoxybenzamide
CID 17235052
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
CID 101135693
N-(4-pentoxyphenyl)-4-phenoxybenzamide
CID 5048433
ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate
CID 86605115
3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide
CID 101482613
3,5-dichloro-4-pentoxy-N-(4-sulfamoylphenyl)benzamide
CID 18848400
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid?
The IUPAC name of 4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid (CID 24785721) is 4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid is CCCCCOc1c(C(C)(C)C)cc(C(=O)Nc2ccc(C(=O)O)cc2)cc1C(C)(C)C.
What is the InChIKey of 4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid?
The InChIKey is JTLSDXMBQVDLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-8-9-10-15-32-23-21(26(2,3)4)16-19(17-22(23)27(5,6)7)24(29)28-20-13-11-18(12-14-20)25(30)31/h11-14,16-17H,8-10,15H2,1-7H3,(H,28,29)(H,30,31).
What are the key properties of 4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid?
4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid has a molecular weight of 439.60 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 24785721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).