(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one

C26H26N2O5 — CID 26314626

IUPAC(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCC(C)(C)c1ccc([C@H](CC(=O)c2ccc3c(c2)OCO3)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H26N2O5/c1-26(2,3)19-7-4-17(5-8-19)22(27-20-9-11-21(12-10-20)28(30)31)15-23(29)18-6-13-24-25(14-18)33-16-32-24/h4-14,22,27H,15-16H2,1-3H3/t22-/m0/s1
InChIKeyIPYMILWKSDRFAW-QFIPXVFZSA-N
MW446.50 g/mol
LogP6.05
Rot. Bonds7

About (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one

(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one (PubChem CID 26314626) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one
PubChem CID26314626
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCC(C)(C)c1ccc([C@H](CC(=O)c2ccc3c(c2)OCO3)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H26N2O5/c1-26(2,3)19-7-4-17(5-8-19)22(27-20-9-11-21(12-10-20)28(30)31)15-23(29)18-6-13-24-25(14-18)33-16-32-24/h4-14,22,27H,15-16H2,1-3H3/t22-/m0/s1
InChIKeyIPYMILWKSDRFAW-QFIPXVFZSA-N
XLogP6.05
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 141169778
(3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one
CID 40823339
1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one
CID 17138882
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 27013788
3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593543
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide
CID 141204389
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593538
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 141169808

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one (CID 26314626) is (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one is CC(C)(C)c1ccc([C@H](CC(=O)c2ccc3c(c2)OCO3)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one?
The InChIKey is IPYMILWKSDRFAW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-26(2,3)19-7-4-17(5-8-19)22(27-20-9-11-21(12-10-20)28(30)31)15-23(29)18-6-13-24-25(14-18)33-16-32-24/h4-14,22,27H,15-16H2,1-3H3/t22-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one?
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one has a molecular weight of 446.50 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one is sourced from PubChem (CID 26314626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).