[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate

C24H19Cl3N2O4 — CID 50907950

IUPAC[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1cc(Cl)ccc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl3N2O4/c1-14(30)28-21(11-15-5-3-2-4-6-15)24(32)33-22-12-16(25)7-9-18(22)23(31)29-17-8-10-19(26)20(27)13-17/h2-10,12-13,21H,11H2,1H3,(H,28,30)(H,29,31)/t21-/m0/s1
InChIKeyPMXMTOYIBZTDIA-NRFANRHFSA-N
MW505.79 g/mol
LogP5.55
Rot. Bonds7

About [5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate

[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate (PubChem CID 50907950) has the molecular formula C24H19Cl3N2O4 and a molecular weight of 505.79 g/mol. Its IUPAC name is [5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate
PubChem CID50907950
Molecular FormulaC24H19Cl3N2O4
Molecular Weight505.79 g/mol
Exact Mass504.04
IUPAC Name[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1cc(Cl)ccc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl3N2O4/c1-14(30)28-21(11-15-5-3-2-4-6-15)24(32)33-22-12-16(25)7-9-18(22)23(31)29-17-8-10-19(26)20(27)13-17/h2-10,12-13,21H,11H2,1H3,(H,28,30)(H,29,31)/t21-/m0/s1
InChIKeyPMXMTOYIBZTDIA-NRFANRHFSA-N
XLogP5.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.79
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate?
The IUPAC name of [5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate (CID 50907950) is [5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate.
What is the SMILES notation for [5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate?
The canonical SMILES for [5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1cc(Cl)ccc1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate?
The InChIKey is PMXMTOYIBZTDIA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19Cl3N2O4/c1-14(30)28-21(11-15-5-3-2-4-6-15)24(32)33-22-12-16(25)7-9-18(22)23(31)29-17-8-10-19(26)20(27)13-17/h2-10,12-13,21H,11H2,1H3,(H,28,30)(H,29,31)/t21-/m0/s1.
What are the key properties of [5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate?
[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate has a molecular weight of 505.79 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate is sourced from PubChem (CID 50907950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).