(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide

C23H21IN2O3 — CID 126261474

About (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126261474) has the molecular formula C23H21IN2O3 and a molecular weight of 500.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126261474
• Molecular Formula: C23H21IN2O3
• Molecular Weight: 500.34 g/mol
• Exact Mass: 500.06
• IUPAC Name: (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
• SMILES: C#CCOc1c(I)cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OCC
• InChI: InChI=1S/C23H21IN2O3/c1-4-11-29-22-20(24)13-17(14-21(22)28-5-2)12-19(15-25)23(27)26-16(3)18-9-7-6-8-10-18/h1,6-10,12-14,16H,5,11H2,2-3H3,(H,26,27)/b19-12-/t16-/m0/s1
• InChIKey: YRDZOPDUMBFCEA-JJBLJPBOSA-N
• XLogP: 4.49
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.34
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126261474) is (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is C#CCOc1c(I)cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OCC.

What is the InChIKey of (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?

The InChIKey is YRDZOPDUMBFCEA-JJBLJPBOSA-N. The full InChI is InChI=1S/C23H21IN2O3/c1-4-11-29-22-20(24)13-17(14-21(22)28-5-2)12-19(15-25)23(27)26-16(3)18-9-7-6-8-10-18/h1,6-10,12-14,16H,5,11H2,2-3H3,(H,26,27)/b19-12-/t16-/m0/s1.

What are the key properties of (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?

(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 500.34 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126261474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).