(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide

C23H24ClN3O3 — CID 86977849

About (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide

(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 86977849) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide
• PubChem CID: 86977849
• Molecular Formula: C23H24ClN3O3
• Molecular Weight: 425.92 g/mol
• Exact Mass: 425.15
• IUPAC Name: (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2ccc(Cn3ccnc3)cc2)cc(Cl)c1OC(C)C
• InChI: InChI=1S/C23H24ClN3O3/c1-16(2)30-23-20(24)12-18(13-21(23)29-3)6-9-22(28)26-19-7-4-17(5-8-19)14-27-11-10-25-15-27/h4-13,15-16H,14H2,1-3H3,(H,26,28)/b9-6+
• InChIKey: HRVONOXPVHFXAG-RMKNXTFCSA-N
• XLogP: 5.03
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.92
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide (CID 86977849) is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(Cn3ccnc3)cc2)cc(Cl)c1OC(C)C.

What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide?

The InChIKey is HRVONOXPVHFXAG-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-16(2)30-23-20(24)12-18(13-21(23)29-3)6-9-22(28)26-19-7-4-17(5-8-19)14-27-11-10-25-15-27/h4-13,15-16H,14H2,1-3H3,(H,26,28)/b9-6+.

What are the key properties of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide?

(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 425.92 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86977849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).