(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide

C32H27Cl2N3O4 — CID 126016819

About (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide

(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide (PubChem CID 126016819) has the molecular formula C32H27Cl2N3O4 and a molecular weight of 588.49 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide
• PubChem CID: 126016819
• Molecular Formula: C32H27Cl2N3O4
• Molecular Weight: 588.49 g/mol
• Exact Mass: 587.14
• IUPAC Name: (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide
• SMILES: C#CCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H27Cl2N3O4/c1-3-17-40-29-15-13-23-11-7-8-12-25(23)26(29)20-35-37-32(39)28(18-22-9-5-4-6-10-22)36-31(38)21(2)41-30-16-14-24(33)19-27(30)34/h1,4-16,19-21,28H,17-18H2,2H3,(H,36,38)(H,37,39)/b35-20-/t21-,28-/m1/s1
• InChIKey: BLEVSCLDAVPJKL-DTJBAYLNSA-N
• XLogP: 5.80
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.49
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide?

The IUPAC name of (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide (CID 126016819) is (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide is C#CCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl.

What is the InChIKey of (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide?

The InChIKey is BLEVSCLDAVPJKL-DTJBAYLNSA-N. The full InChI is InChI=1S/C32H27Cl2N3O4/c1-3-17-40-29-15-13-23-11-7-8-12-25(23)26(29)20-35-37-32(39)28(18-22-9-5-4-6-10-22)36-31(38)21(2)41-30-16-14-24(33)19-27(30)34/h1,4-16,19-21,28H,17-18H2,2H3,(H,36,38)(H,37,39)/b35-20-/t21-,28-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide?

(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide has a molecular weight of 588.49 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide is sourced from PubChem (CID 126016819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).