N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide

C30H28BrCl2N3O5 — CID 126018702

About N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide

N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide (PubChem CID 126018702) has the molecular formula C30H28BrCl2N3O5 and a molecular weight of 661.38 g/mol. Its IUPAC name is N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide
• PubChem CID: 126018702
• Molecular Formula: C30H28BrCl2N3O5
• Molecular Weight: 661.38 g/mol
• Exact Mass: 659.06
• IUPAC Name: N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide
• SMILES: C#CCOc1c(Br)cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1OC
• InChI: InChI=1S/C30H28BrCl2N3O5/c1-3-13-41-29-23(31)15-21(17-27(29)39-2)19-34-36-30(38)25(16-20-8-5-4-6-9-20)35-28(37)10-7-14-40-26-12-11-22(32)18-24(26)33/h1,4-6,8-9,11-12,15,17-19,25H,7,10,13-14,16H2,2H3,(H,35,37)(H,36,38)/b34-19-/t25-/m1/s1
• InChIKey: HOADQWAYPAFNFA-BZEHSJIPSA-N
• XLogP: 5.81
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.38
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide?

The IUPAC name of N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide (CID 126018702) is N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide.

What is the SMILES notation for N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide?

The canonical SMILES for N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide is C#CCOc1c(Br)cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1OC.

What is the InChIKey of N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide?

The InChIKey is HOADQWAYPAFNFA-BZEHSJIPSA-N. The full InChI is InChI=1S/C30H28BrCl2N3O5/c1-3-13-41-29-23(31)15-21(17-27(29)39-2)19-34-36-30(38)25(16-20-8-5-4-6-9-20)35-28(37)10-7-14-40-26-12-11-22(32)18-24(26)33/h1,4-6,8-9,11-12,15,17-19,25H,7,10,13-14,16H2,2H3,(H,35,37)(H,36,38)/b34-19-/t25-/m1/s1.

What are the key properties of N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide?

N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide has a molecular weight of 661.38 g/mol, XLogP of 5.81, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide is sourced from PubChem (CID 126018702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).