methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate

C20H23NO3 — CID 894181

IUPACmethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(23)21-17-11-5-14(6-12-17)13-18(22)24-4/h5-12H,13H2,1-4H3,(H,21,23)
InChIKeyLXUAKKZKRHUCGS-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.95
Rot. Bonds4

About methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate

methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate (PubChem CID 894181) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate
PubChem CID894181
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(23)21-17-11-5-14(6-12-17)13-18(22)24-4/h5-12H,13H2,1-4H3,(H,21,23)
InChIKeyLXUAKKZKRHUCGS-UHFFFAOYSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate (CID 894181) is methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate?
The InChIKey is LXUAKKZKRHUCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(23)21-17-11-5-14(6-12-17)13-18(22)24-4/h5-12H,13H2,1-4H3,(H,21,23).
What are the key properties of methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate?
methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate has a molecular weight of 325.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-tert-butylbenzoyl)amino]phenyl]acetate is sourced from PubChem (CID 894181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).