ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate

C24H31NO4 — CID 86605115

IUPACethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C24H31NO4/c1-8-29-22(28)15-9-11-17(12-10-15)25-21(27)16-13-18(23(2,3)4)20(26)19(14-16)24(5,6)7/h9-14,26H,8H2,1-7H3,(H,25,27)
InChIKeyWUQLKMNUBBLXFL-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.42
Rot. Bonds4

About ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate

ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate (PubChem CID 86605115) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate
PubChem CID86605115
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nameethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C24H31NO4/c1-8-29-22(28)15-9-11-17(12-10-15)25-21(27)16-13-18(23(2,3)4)20(26)19(14-16)24(5,6)7/h9-14,26H,8H2,1-7H3,(H,25,27)
InChIKeyWUQLKMNUBBLXFL-UHFFFAOYSA-N
XLogP5.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide
CID 54076657
ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
CID 11068212
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806
ethyl 4-[(3,5-dimethoxy-4-methylbenzoyl)amino]benzoate
CID 2677147
ethyl 4-[(4-amino-3-methylbenzoyl)amino]benzoate
CID 28748768
ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 4-[[4-(diethylcarbamoyl)benzoyl]amino]benzoate
CID 109048450
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate (CID 86605115) is ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate?
The InChIKey is WUQLKMNUBBLXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-8-29-22(28)15-9-11-17(12-10-15)25-21(27)16-13-18(23(2,3)4)20(26)19(14-16)24(5,6)7/h9-14,26H,8H2,1-7H3,(H,25,27).
What are the key properties of ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate?
ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate has a molecular weight of 397.52 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate is sourced from PubChem (CID 86605115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).