N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C26H25NO4 — CID 100617026

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C26H25NO4/c1-26(2,3)20-10-7-17(8-11-20)24(28)18-5-4-6-21(15-18)27-25(29)19-9-12-22-23(16-19)31-14-13-30-22/h4-12,15-16H,13-14H2,1-3H3,(H,27,29)
InChIKeyVCACSRFHNPHZJZ-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.24
Rot. Bonds4

About N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 100617026) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID100617026
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C26H25NO4/c1-26(2,3)20-10-7-17(8-11-20)24(28)18-5-4-6-21(15-18)27-25(29)19-9-12-22-23(16-19)31-14-13-30-22/h4-12,15-16H,13-14H2,1-3H3,(H,27,29)
InChIKeyVCACSRFHNPHZJZ-UHFFFAOYSA-N
XLogP5.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide 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

N-[3-(4-tert-butylbenzoyl)phenyl]-4-fluorobenzamide
CID 19062960
3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
CID 2220429
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
N-(3-acetylphenyl)-4-tert-butylbenzamide
CID 722882
3-[(4-tert-butylbenzoyl)amino]-N-cyclopropylbenzamide
CID 26110808
N-[3-(4-tert-butylbenzoyl)phenyl]pyridine-3-carboxamide
CID 100629013
N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2978640
N-[3-(4-tert-butylbenzoyl)phenyl]-3-(methylsulfamoyl)benzamide
CID 100621284
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
2-(3-benzoylanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110823946
(3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 28635256
N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 60712717

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 100617026) is N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2)cc1.
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is VCACSRFHNPHZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-26(2,3)20-10-7-17(8-11-20)24(28)18-5-4-6-21(15-18)27-25(29)19-9-12-22-23(16-19)31-14-13-30-22/h4-12,15-16H,13-14H2,1-3H3,(H,27,29).
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 100617026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).