(2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

C23H16Cl2N2O4 — CID 1217627

IUPAC(2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16Cl2N2O4/c1-13(27-22(29)17-4-2-3-5-18(17)23(27)30)21(28)26-15-7-9-16(10-8-15)31-20-11-6-14(24)12-19(20)25/h2-13H,1H3,(H,26,28)/t13-/m0/s1
InChIKeyIAAWKHLYOMZBBT-ZDUSSCGKSA-N
MW455.30 g/mol
LogP5.41
Rot. Bonds5

About (2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

(2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 1217627) has the molecular formula C23H16Cl2N2O4 and a molecular weight of 455.30 g/mol. Its IUPAC name is (2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID1217627
Molecular FormulaC23H16Cl2N2O4
Molecular Weight455.30 g/mol
Exact Mass454.05
IUPAC Name(2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16Cl2N2O4/c1-13(27-22(29)17-4-2-3-5-18(17)23(27)30)21(28)26-15-7-9-16(10-8-15)31-20-11-6-14(24)12-19(20)25/h2-13H,1H3,(H,26,28)/t13-/m0/s1
InChIKeyIAAWKHLYOMZBBT-ZDUSSCGKSA-N
XLogP5.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1217628
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2916493
(2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2173220
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 680388
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
N-(4-acetamido-3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 46696526
(2R)-N-(5-chloro-2-hydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 935641
(2S)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7728470
(2R)-N-(4-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 721438
5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid
CID 20648118
(2R)-N-(3-chlorophenyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 31779050

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of (2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 1217627) is (2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for (2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is C[C@@H](C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is IAAWKHLYOMZBBT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4/c1-13(27-22(29)17-4-2-3-5-18(17)23(27)30)21(28)26-15-7-9-16(10-8-15)31-20-11-6-14(24)12-19(20)25/h2-13H,1H3,(H,26,28)/t13-/m0/s1.
What are the key properties of (2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
(2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 455.30 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 1217627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).