(2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide

C23H18Cl2N2O3 — CID 41370930

IUPAC(2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(Cc3ccccc3)nc2c1
InChIInChI=1S/C23H18Cl2N2O3/c1-14(29-20-9-7-16(24)12-18(20)25)23(28)26-17-8-10-21-19(13-17)27-22(30-21)11-15-5-3-2-4-6-15/h2-10,12-14H,11H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeyHIMUPCFHOWTOQE-AWEZNQCLSA-N
MW441.31 g/mol
LogP6.13
Rot. Bonds6

About (2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide

(2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 41370930) has the molecular formula C23H18Cl2N2O3 and a molecular weight of 441.31 g/mol. Its IUPAC name is (2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide
PubChem CID41370930
Molecular FormulaC23H18Cl2N2O3
Molecular Weight441.31 g/mol
Exact Mass440.07
IUPAC Name(2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(Cc3ccccc3)nc2c1
InChIInChI=1S/C23H18Cl2N2O3/c1-14(29-20-9-7-16(24)12-18(20)25)23(28)26-17-8-10-21-19(13-17)27-22(30-21)11-15-5-3-2-4-6-15/h2-10,12-14H,11H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeyHIMUPCFHOWTOQE-AWEZNQCLSA-N
XLogP6.13
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17092674
(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2200168
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylacetamide
CID 3013306
2-(2-chlorophenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)propanamide
CID 118259641
(2S)-2-(2-chlorophenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)propanamide
CID 118259676
(2R)-2-(2,4-dichlorophenoxy)-N-naphthalen-2-ylpropanamide
CID 7723467
N-(2-benzyl-1,3-benzoxazol-5-yl)-3,5-dichloro-2-methoxybenzamide
CID 17163170
(2R)-2-(2,4-dichlorophenoxy)-N-(3-ethylphenyl)propanamide
CID 874427
2-(2,4-dichlorophenoxy)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 4005269
N-(5-benzyl-1,3-thiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 16550286
2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
CID 4647669
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of (2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide (CID 41370930) is (2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for (2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(Cc3ccccc3)nc2c1.
What is the InChIKey of (2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is HIMUPCFHOWTOQE-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3/c1-14(29-20-9-7-16(24)12-18(20)25)23(28)26-17-8-10-21-19(13-17)27-22(30-21)11-15-5-3-2-4-6-15/h2-10,12-14H,11H2,1H3,(H,26,28)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide?
(2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 441.31 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 41370930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).