2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide

C32H33N3O5 — CID 139223502

IUPAC2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide
SMILESCc1ccc(NC(=O)C(C(=O)Nc2ccc(C)cc2)C(C(=O)NC(C)(C)C)c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C32H33N3O5/c1-19-10-14-21(15-11-19)33-29(37)27(30(38)34-22-16-12-20(2)13-17-22)26(31(39)35-32(3,4)5)24-18-40-25-9-7-6-8-23(25)28(24)36/h6-18,26-27H,1-5H3,(H,33,37)(H,34,38)(H,35,39)
InChIKeyJHHNOUIQBNHUHX-UHFFFAOYSA-N
MW539.63 g/mol
LogP5.30
Rot. Bonds7

About 2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide

2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide (PubChem CID 139223502) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide
PubChem CID139223502
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC Name2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide
SMILESCc1ccc(NC(=O)C(C(=O)Nc2ccc(C)cc2)C(C(=O)NC(C)(C)C)c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C32H33N3O5/c1-19-10-14-21(15-11-19)33-29(37)27(30(38)34-22-16-12-20(2)13-17-22)26(31(39)35-32(3,4)5)24-18-40-25-9-7-6-8-23(25)28(24)36/h6-18,26-27H,1-5H3,(H,33,37)(H,34,38)(H,35,39)
InChIKeyJHHNOUIQBNHUHX-UHFFFAOYSA-N
XLogP5.30
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide
CID 139223501
4-methyl-N-(4-oxochromen-3-yl)benzamide
CID 155539705
(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108745072
3-[(4-chlorophenyl)-hydroxymethyl]chromen-4-one
CID 102296183
N-(3-hydroxy-2-methylbutan-2-yl)-1-benzofuran-3-carboxamide
CID 115884333
3-[hydroxy(pyridin-4-yl)methyl]chromen-4-one
CID 101244744
2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)-N-phenylacetamide
CID 12968566
methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate
CID 154714068
tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate
CID 102204800
N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide
CID 139223432
N-(3,4-dimethylphenyl)-4-oxochromene-3-carboxamide
CID 132941421
4-oxo-N-(4-sulfanylphenyl)chromene-3-carboxamide
CID 155566561

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide?
The IUPAC name of 2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide (CID 139223502) is 2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide.
What is the SMILES notation for 2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide?
The canonical SMILES for 2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide is Cc1ccc(NC(=O)C(C(=O)Nc2ccc(C)cc2)C(C(=O)NC(C)(C)C)c2coc3ccccc3c2=O)cc1.
What is the InChIKey of 2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide?
The InChIKey is JHHNOUIQBNHUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-19-10-14-21(15-11-19)33-29(37)27(30(38)34-22-16-12-20(2)13-17-22)26(31(39)35-32(3,4)5)24-18-40-25-9-7-6-8-23(25)28(24)36/h6-18,26-27H,1-5H3,(H,33,37)(H,34,38)(H,35,39).
What are the key properties of 2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide?
2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide has a molecular weight of 539.63 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide is sourced from PubChem (CID 139223502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).