2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide

C30H29N3O5 — CID 139223501

IUPAC2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide
SMILESCC(C)(C)NC(=O)C(c1coc2ccccc2c1=O)C(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C30H29N3O5/c1-30(2,3)33-29(37)24(22-18-38-23-17-11-10-16-21(23)26(22)34)25(27(35)31-19-12-6-4-7-13-19)28(36)32-20-14-8-5-9-15-20/h4-18,24-25H,1-3H3,(H,31,35)(H,32,36)(H,33,37)
InChIKeyMTKKVLSGEDWZIO-UHFFFAOYSA-N
MW511.58 g/mol
LogP4.68
Rot. Bonds7

About 2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide

2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide (PubChem CID 139223501) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide
PubChem CID139223501
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide
SMILESCC(C)(C)NC(=O)C(c1coc2ccccc2c1=O)C(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C30H29N3O5/c1-30(2,3)33-29(37)24(22-18-38-23-17-11-10-16-21(23)26(22)34)25(27(35)31-19-12-6-4-7-13-19)28(36)32-20-14-8-5-9-15-20/h4-18,24-25H,1-3H3,(H,31,35)(H,32,36)(H,33,37)
InChIKeyMTKKVLSGEDWZIO-UHFFFAOYSA-N
XLogP4.68
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.68
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-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide with MolForge

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Related Compounds

2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide
CID 139223502
tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate
CID 102204800
3-[hydroxy(pyridin-4-yl)methyl]chromen-4-one
CID 101244744
N-(3-hydroxy-2-methylbutan-2-yl)-1-benzofuran-3-carboxamide
CID 115884333
methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate
CID 154714068
(2S)-2-anilino-N-tert-butylpropanamide
CID 28840351
2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid
CID 116959746
1-amino-1-(1-benzofuran-3-yl)propan-2-one
CID 55273195
benzene;3-hydroxychromen-4-one
CID 175480795
ethane;3-phenylchromen-4-one
CID 90946880
4-oxo-N-(4-sulfanylphenyl)chromene-3-carboxamide
CID 155566561
N-pyridin-4-yl-1-benzofuran-3-carboxamide
CID 6492144

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide?
The IUPAC name of 2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide (CID 139223501) is 2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide.
What is the SMILES notation for 2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide?
The canonical SMILES for 2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide is CC(C)(C)NC(=O)C(c1coc2ccccc2c1=O)C(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide?
The InChIKey is MTKKVLSGEDWZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-30(2,3)33-29(37)24(22-18-38-23-17-11-10-16-21(23)26(22)34)25(27(35)31-19-12-6-4-7-13-19)28(36)32-20-14-8-5-9-15-20/h4-18,24-25H,1-3H3,(H,31,35)(H,32,36)(H,33,37).
What are the key properties of 2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide?
2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide has a molecular weight of 511.58 g/mol, XLogP of 4.68, 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-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide is sourced from PubChem (CID 139223501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).