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

C26H25NO4 — CID 28635256

IUPAC(3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)[C@H]3COc4ccccc4O3)c2)cc1
InChIInChI=1S/C26H25NO4/c1-26(2,3)19-13-11-17(12-14-19)24(28)18-7-6-8-20(15-18)27-25(29)23-16-30-21-9-4-5-10-22(21)31-23/h4-15,23H,16H2,1-3H3,(H,27,29)/t23-/m1/s1
InChIKeyBXDWFNAHLQYJBU-HSZRJFAPSA-N
MW415.49 g/mol
LogP4.99
Rot. Bonds4

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

(3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 28635256) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID28635256
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name(3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)[C@H]3COc4ccccc4O3)c2)cc1
InChIInChI=1S/C26H25NO4/c1-26(2,3)19-13-11-17(12-14-19)24(28)18-7-6-8-20(15-18)27-25(29)23-16-30-21-9-4-5-10-22(21)31-23/h4-15,23H,16H2,1-3H3,(H,27,29)/t23-/m1/s1
InChIKeyBXDWFNAHLQYJBU-HSZRJFAPSA-N
XLogP4.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916849
N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4075154
N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51186150
dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
CID 2998842
N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617026
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
(3S)-N-[3-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7760069
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
(3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835415
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5017657

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 28635256) is (3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)[C@H]3COc4ccccc4O3)c2)cc1.
What is the InChIKey of (3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BXDWFNAHLQYJBU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25NO4/c1-26(2,3)19-13-11-17(12-14-19)24(28)18-7-6-8-20(15-18)27-25(29)23-16-30-21-9-4-5-10-22(21)31-23/h4-15,23H,16H2,1-3H3,(H,27,29)/t23-/m1/s1.
What are the key properties of (3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 28635256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).