(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one

C23H21NO4 — CID 27013788

IUPAC(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc([C@@H](CC(=O)c2ccc3c(c2)OCO3)Nc2ccccc2)cc1
InChIInChI=1S/C23H21NO4/c1-26-19-10-7-16(8-11-19)20(24-18-5-3-2-4-6-18)14-21(25)17-9-12-22-23(13-17)28-15-27-22/h2-13,20,24H,14-15H2,1H3/t20-/m1/s1
InChIKeyOSJNMQORUHUULC-HXUWFJFHSA-N
MW375.42 g/mol
LogP4.85
Rot. Bonds7

About (3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one

(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 27013788) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID27013788
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc([C@@H](CC(=O)c2ccc3c(c2)OCO3)Nc2ccccc2)cc1
InChIInChI=1S/C23H21NO4/c1-26-19-10-7-16(8-11-19)20(24-18-5-3-2-4-6-18)14-21(25)17-9-12-22-23(13-17)28-15-27-22/h2-13,20,24H,14-15H2,1H3/t20-/m1/s1
InChIKeyOSJNMQORUHUULC-HXUWFJFHSA-N
XLogP4.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
3-anilino-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 132592185
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
(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
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
CID 61045491
(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
methyl 3-anilino-3-(4-methoxyphenyl)propanoate
CID 146162562
(3R)-3-(4-ethylanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 100816884
3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54710538
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110

Frequently Asked Questions

What is the IUPAC name of (3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of (3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one (CID 27013788) is (3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for (3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for (3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc([C@@H](CC(=O)c2ccc3c(c2)OCO3)Nc2ccccc2)cc1.
What is the InChIKey of (3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is OSJNMQORUHUULC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21NO4/c1-26-19-10-7-16(8-11-19)20(24-18-5-3-2-4-6-18)14-21(25)17-9-12-22-23(13-17)28-15-27-22/h2-13,20,24H,14-15H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one?
(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 375.42 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 27013788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).