(Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide

C27H22IN3O3 — CID 126234492

About (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126234492) has the molecular formula C27H22IN3O3 and a molecular weight of 563.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126234492
• Molecular Formula: C27H22IN3O3
• Molecular Weight: 563.40 g/mol
• Exact Mass: 563.07
• IUPAC Name: (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C27H22IN3O3/c1-18(20-8-4-3-5-9-20)31-27(32)23(16-30)12-19-13-24(28)26(25(14-19)33-2)34-17-22-11-7-6-10-21(22)15-29/h3-14,18H,17H2,1-2H3,(H,31,32)/b23-12-/t18-/m0/s1
• InChIKey: WYAGOASOVXMUQK-NVIPHDJISA-N
• XLogP: 5.53
• TPSA: 95.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.40
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

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

The IUPAC name of (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126234492) is (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc(I)c1OCc1ccccc1C#N.

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

The InChIKey is WYAGOASOVXMUQK-NVIPHDJISA-N. The full InChI is InChI=1S/C27H22IN3O3/c1-18(20-8-4-3-5-9-20)31-27(32)23(16-30)12-19-13-24(28)26(25(14-19)33-2)34-17-22-11-7-6-10-21(22)15-29/h3-14,18H,17H2,1-2H3,(H,31,32)/b23-12-/t18-/m0/s1.

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

(Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 563.40 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126234492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).