(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid

C17H9Cl4NO4 — CID 1179740

IUPAC(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C17H9Cl4NO4/c18-11-9-10(12(19)14(21)13(11)20)16(24)22(15(9)23)8(17(25)26)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,25,26)/t8-/m1/s1
InChIKeySYNIXMHNTKWUFN-MRVPVSSYSA-N
MW433.07 g/mol
LogP4.59
Rot. Bonds4

About (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid

(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 1179740) has the molecular formula C17H9Cl4NO4 and a molecular weight of 433.07 g/mol. Its IUPAC name is (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID1179740
Molecular FormulaC17H9Cl4NO4
Molecular Weight433.07 g/mol
Exact Mass430.93
IUPAC Name(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C17H9Cl4NO4/c18-11-9-10(12(19)14(21)13(11)20)16(24)22(15(9)23)8(17(25)26)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,25,26)/t8-/m1/s1
InChIKeySYNIXMHNTKWUFN-MRVPVSSYSA-N
XLogP4.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.07
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-Benzyl-4,5,6,7-tetrachloroisoindoline-1,3-dione
CID 983732
3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 4178669
4-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid
CID 1321147
4,5,6,7-Tetrachloro-2-(4-phenylbutyl)isoindoline-1,3-dione
CID 10319782
AK-918/11402438
CID 626647
(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3723449
4,5,6,7-Tetrachloro-2-phenethyl-isoindole-1,3-dione
CID 10385642
4,5,6,7-Tetrachloro-2-(10-phenyldecyl)isoindole-1,3-dione
CID 10720218
4,5,6,7-Tetrachloro-2-(3-phenylpropyl)isoindoline-1,3-dione
CID 10739903
4,5,6,7-Tetrachloro-2-(5-phenylpentyl)isoindoline-1,3-dione
CID 10788794
4,5,6,7-Tetrachloro-2-(6-phenyl-hexyl)-isoindole-1,3-dione
CID 44267363

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid (CID 1179740) is (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid is O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is SYNIXMHNTKWUFN-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H9Cl4NO4/c18-11-9-10(12(19)14(21)13(11)20)16(24)22(15(9)23)8(17(25)26)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,25,26)/t8-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid?
(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 433.07 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 1179740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).