tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate

C40H43NO6 — CID 160654875

IUPACtert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4ccc(CC(=O)OC(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H43NO6/c1-39(2,3)46-37(44)25-29-7-15-31(16-8-29)35(42)23-27-11-19-33(20-12-27)41-34-21-13-28(14-22-34)24-36(43)32-17-9-30(10-18-32)26-38(45)47-40(4,5)6/h7-22,41H,23-26H2,1-6H3
InChIKeyRKXIJFYQWRLQKN-UHFFFAOYSA-N
MW633.79 g/mol
LogP8.05
Rot. Bonds12

About tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate

tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate (PubChem CID 160654875) has the molecular formula C40H43NO6 and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate
PubChem CID160654875
Molecular FormulaC40H43NO6
Molecular Weight633.79 g/mol
Exact Mass633.31
IUPAC Nametert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4ccc(CC(=O)OC(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H43NO6/c1-39(2,3)46-37(44)25-29-7-15-31(16-8-29)35(42)23-27-11-19-33(20-12-27)41-34-21-13-28(14-22-34)24-36(43)32-17-9-30(10-18-32)26-38(45)47-40(4,5)6/h7-22,41H,23-26H2,1-6H3
InChIKeyRKXIJFYQWRLQKN-UHFFFAOYSA-N
XLogP8.05
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate with MolForge

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Related Compounds

methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate
CID 152974649
tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate
CID 159451507
tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
CID 159057903
tert-butyl 2-[4-[1-(hydroxyamino)ethyl]phenyl]acetate
CID 118421994
tert-butyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]acetate
CID 161289804
2-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetic acid
CID 69115403
tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
CID 53407073
6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid
CID 175721246
tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700
N-[4-[2-(4-chlorophenyl)acetyl]phenyl]acetamide
CID 43337926
tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
CID 129497400
4-[4-(carboxymethyl)anilino]benzoic acid
CID 82535929

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate (CID 160654875) is tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4ccc(CC(=O)OC(C)(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate?
The InChIKey is RKXIJFYQWRLQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43NO6/c1-39(2,3)46-37(44)25-29-7-15-31(16-8-29)35(42)23-27-11-19-33(20-12-27)41-34-21-13-28(14-22-34)24-36(43)32-17-9-30(10-18-32)26-38(45)47-40(4,5)6/h7-22,41H,23-26H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate?
tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate has a molecular weight of 633.79 g/mol, XLogP of 8.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate is sourced from PubChem (CID 160654875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).