tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate

C25H25NO4 — CID 68959355

IUPACtert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H25NO4/c1-25(2,3)30-24(27)20-11-9-18(17-7-5-4-6-8-17)15-21(20)26-19-10-12-22-23(16-19)29-14-13-28-22/h4-12,15-16,26H,13-14H2,1-3H3
InChIKeyNYIYSPFDTLKWAO-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.82
Rot. Bonds4

About tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate

tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate (PubChem CID 68959355) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate
PubChem CID68959355
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Nametert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H25NO4/c1-25(2,3)30-24(27)20-11-9-18(17-7-5-4-6-8-17)15-21(20)26-19-10-12-22-23(16-19)29-14-13-28-22/h4-12,15-16,26H,13-14H2,1-3H3
InChIKeyNYIYSPFDTLKWAO-UHFFFAOYSA-N
XLogP5.82
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[4-(dimethylamino)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508662
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid
CID 160614339
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid
CID 62514114
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 167250996
tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate
CID 90754724
2-(1,3-benzodioxol-5-ylamino)benzoic acid
CID 643226
N-(1,3-benzodioxol-5-yl)-2-methoxy-5-phenylbenzamide
CID 110426304
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 142764678
methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931597
2-(4-acetylanilino)-4-phenylbenzoic acid
CID 68960140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate?
The IUPAC name of tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate (CID 68959355) is tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate.
What is the SMILES notation for tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate?
The canonical SMILES for tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate is CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate?
The InChIKey is NYIYSPFDTLKWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-25(2,3)30-24(27)20-11-9-18(17-7-5-4-6-8-17)15-21(20)26-19-10-12-22-23(16-19)29-14-13-28-22/h4-12,15-16,26H,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate?
tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate has a molecular weight of 403.48 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-phenylbenzoate is sourced from PubChem (CID 68959355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).