(3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one

C24H22ClNO3 — CID 40823339

IUPAC(3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc([C@@H](CC(=O)c2ccc3c(c2)OCO3)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClNO3/c1-2-16-3-5-17(6-4-16)21(26-20-10-8-19(25)9-11-20)14-22(27)18-7-12-23-24(13-18)29-15-28-23/h3-13,21,26H,2,14-15H2,1H3/t21-/m1/s1
InChIKeyZAEJMEASFPTBLM-OAQYLSRUSA-N
MW407.90 g/mol
LogP6.06
Rot. Bonds7

About (3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one

(3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one (PubChem CID 40823339) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is (3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one
PubChem CID40823339
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Name(3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc([C@@H](CC(=O)c2ccc3c(c2)OCO3)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClNO3/c1-2-16-3-5-17(6-4-16)21(26-20-10-8-19(25)9-11-20)14-22(27)18-7-12-23-24(13-18)29-15-28-23/h3-13,21,26H,2,14-15H2,1H3/t21-/m1/s1
InChIKeyZAEJMEASFPTBLM-OAQYLSRUSA-N
XLogP6.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one
CID 17138882
3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one
CID 17138848
(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 27013788
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one
CID 26314626
3-(4-ethylanilino)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593528
2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
CID 10542761
3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one
CID 17384326
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591664
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
CID 132592243
3-(4-chloroanilino)-1-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593664
1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591671

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one?
The IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one (CID 40823339) is (3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one.
What is the SMILES notation for (3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one?
The canonical SMILES for (3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one is CCc1ccc([C@@H](CC(=O)c2ccc3c(c2)OCO3)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one?
The InChIKey is ZAEJMEASFPTBLM-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22ClNO3/c1-2-16-3-5-17(6-4-16)21(26-20-10-8-19(25)9-11-20)14-22(27)18-7-12-23-24(13-18)29-15-28-23/h3-13,21,26H,2,14-15H2,1H3/t21-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one?
(3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one has a molecular weight of 407.90 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one is sourced from PubChem (CID 40823339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).