ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate

C27H35NO5 — CID 19090544

IUPACethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccccc1C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H35NO5/c1-9-33-22(29)16-28(8)25(32)19-13-11-10-12-18(19)23(30)17-14-20(26(2,3)4)24(31)21(15-17)27(5,6)7/h10-15,31H,9,16H2,1-8H3
InChIKeyABDFRWJTOHVIAT-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.85
Rot. Bonds6

About ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate

ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate (PubChem CID 19090544) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate
PubChem CID19090544
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Nameethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccccc1C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H35NO5/c1-9-33-22(29)16-28(8)25(32)19-13-11-10-12-18(19)23(30)17-14-20(26(2,3)4)24(31)21(15-17)27(5,6)7/h10-15,31H,9,16H2,1-8H3
InChIKeyABDFRWJTOHVIAT-UHFFFAOYSA-N
XLogP4.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-(4-fluorobenzoyl)benzoyl]-methylamino]acetate
CID 21463059
ethyl 2-[(2-hydroxybenzoyl)-methylamino]acetate
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CID 54785112
ethyl 2-[(2-bromobenzoyl)-methylamino]acetate
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ethyl 2-[methyl-(2-propan-2-yloxybenzoyl)amino]acetate
CID 54785098
ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate
CID 103746415
ethyl 2-[methyl-(4-phenylbenzoyl)amino]acetate
CID 54785078
ethyl 2-[(2-fluoro-4-hydroxybenzoyl)-methylamino]acetate
CID 113355630
ethyl 2-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]acetate
CID 54785153
ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate
CID 54969504
ethyl 2-[(5-amino-2-chlorobenzoyl)-methylamino]acetate
CID 54969553
ethyl 2-[[2-[benzoyl(methyl)amino]acetyl]amino]acetate
CID 47257628

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate (CID 19090544) is ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1ccccc1C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate?
The InChIKey is ABDFRWJTOHVIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-9-33-22(29)16-28(8)25(32)19-13-11-10-12-18(19)23(30)17-14-20(26(2,3)4)24(31)21(15-17)27(5,6)7/h10-15,31H,9,16H2,1-8H3.
What are the key properties of ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate?
ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate has a molecular weight of 453.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate is sourced from PubChem (CID 19090544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).