N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide

C31H30N2O6 — CID 139223432

IUPACN-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide
SMILESCOc1ccc(C(=O)C(=O)N(c2ccccc2)C(C(=O)NC(C)(C)C)c2coc3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C31H30N2O6/c1-19-11-16-25-23(17-19)28(35)24(18-39-25)26(29(36)32-31(2,3)4)33(21-9-7-6-8-10-21)30(37)27(34)20-12-14-22(38-5)15-13-20/h6-18,26H,1-5H3,(H,32,36)
InChIKeyPALNNRMJIFLOKB-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.98
Rot. Bonds7

About N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide

N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide (PubChem CID 139223432) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide
PubChem CID139223432
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC NameN-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide
SMILESCOc1ccc(C(=O)C(=O)N(c2ccccc2)C(C(=O)NC(C)(C)C)c2coc3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C31H30N2O6/c1-19-11-16-25-23(17-19)28(35)24(18-39-25)26(29(36)32-31(2,3)4)33(21-9-7-6-8-10-21)30(37)27(34)20-12-14-22(38-5)15-13-20/h6-18,26H,1-5H3,(H,32,36)
InChIKeyPALNNRMJIFLOKB-UHFFFAOYSA-N
XLogP4.98
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one
CID 2900899
N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide
CID 3190327
3-benzoyl-6-methoxychromen-4-one
CID 747889
2-(2-azidophenyl)-N-tert-butyl-2-(2-iodo-N-(2-oxo-2-phenylacetyl)anilino)acetamide
CID 139224842
2-N-tert-butyl-1-N,1-N-bis(4-methylphenyl)-2-(4-oxochromen-3-yl)ethane-1,1,2-tricarboxamide
CID 139223502
(2S)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide
CID 25311283
N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 3181958
3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one
CID 11197695
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 97425350
2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid
CID 70577533
(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108805071
N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide
CID 166437103

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide (CID 139223432) is N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide is COc1ccc(C(=O)C(=O)N(c2ccccc2)C(C(=O)NC(C)(C)C)c2coc3ccc(C)cc3c2=O)cc1.
What is the InChIKey of N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide?
The InChIKey is PALNNRMJIFLOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-19-11-16-25-23(17-19)28(35)24(18-39-25)26(29(36)32-31(2,3)4)33(21-9-7-6-8-10-21)30(37)27(34)20-12-14-22(38-5)15-13-20/h6-18,26H,1-5H3,(H,32,36).
What are the key properties of N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide?
N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide has a molecular weight of 526.59 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(N-[2-(4-methoxyphenyl)-2-oxoacetyl]anilino)-2-(6-methyl-4-oxochromen-3-yl)acetamide is sourced from PubChem (CID 139223432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).