tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate

C28H29NO5 — CID 67341697

IUPACtert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1cc(CCc2ccccc2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C28H29NO5/c1-19(30)33-25-13-9-8-12-23(25)26(31)29-24-18-21(15-14-20-10-6-5-7-11-20)16-17-22(24)27(32)34-28(2,3)4/h5-13,16-18H,14-15H2,1-4H3,(H,29,31)
InChIKeyPQHOLWSSGOPWHS-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.60
Rot. Bonds7

About tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate

tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate (PubChem CID 67341697) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate
PubChem CID67341697
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Nametert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1cc(CCc2ccccc2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C28H29NO5/c1-19(30)33-25-13-9-8-12-23(25)26(31)29-24-18-21(15-14-20-10-6-5-7-11-20)16-17-22(24)27(32)34-28(2,3)4/h5-13,16-18H,14-15H2,1-4H3,(H,29,31)
InChIKeyPQHOLWSSGOPWHS-UHFFFAOYSA-N
XLogP5.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2-acetyloxybenzoyl)amino]benzene-1,4-dicarboxylate
CID 986664
2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate
CID 91382221
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 123212588
tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate
CID 66990071
[2-[(2,5-dimethylphenyl)carbamoyl]phenyl] acetate
CID 3361206
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 142764678
[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 720313
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
[2-[(2,3-dichlorophenyl)carbamoyl]phenyl] acetate
CID 3368365
2-[(2-acetyloxy-5-phenylbenzoyl)amino]-4-phenylbenzoic acid
CID 89038090
[2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate
CID 68621428

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate?
The IUPAC name of tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate (CID 67341697) is tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate.
What is the SMILES notation for tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate?
The canonical SMILES for tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate is CC(=O)Oc1ccccc1C(=O)Nc1cc(CCc2ccccc2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate?
The InChIKey is PQHOLWSSGOPWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-19(30)33-25-13-9-8-12-23(25)26(31)29-24-18-21(15-14-20-10-6-5-7-11-20)16-17-22(24)27(32)34-28(2,3)4/h5-13,16-18H,14-15H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate?
tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate has a molecular weight of 459.54 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-acetyloxybenzoyl)amino]-4-(2-phenylethyl)benzoate is sourced from PubChem (CID 67341697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).