(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one

C27H26ClNO3 — CID 126124331

About (3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one

(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one (PubChem CID 126124331) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is (3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one
• PubChem CID: 126124331
• Molecular Formula: C27H26ClNO3
• Molecular Weight: 447.96 g/mol
• Exact Mass: 447.16
• IUPAC Name: (3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one
• SMILES: CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OCC)c2)c2ccccc21
• InChI: InChI=1S/C27H26ClNO3/c1-3-15-29-24-12-8-6-10-21(24)22(27(29)30)16-19-13-14-25(26(17-19)31-4-2)32-18-20-9-5-7-11-23(20)28/h5-14,16-17H,3-4,15,18H2,1-2H3/b22-16-
• InChIKey: MOXUWIISJIOYAW-JWGURIENSA-N
• XLogP: 6.61
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.96
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one?

The IUPAC name of (3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one (CID 126124331) is (3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one.

What is the SMILES notation for (3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one?

The canonical SMILES for (3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one is CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OCC)c2)c2ccccc21.

What is the InChIKey of (3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one?

The InChIKey is MOXUWIISJIOYAW-JWGURIENSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-3-15-29-24-12-8-6-10-21(24)22(27(29)30)16-19-13-14-25(26(17-19)31-4-2)32-18-20-9-5-7-11-23(20)28/h5-14,16-17H,3-4,15,18H2,1-2H3/b22-16-.

What are the key properties of (3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one?

(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one has a molecular weight of 447.96 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one is sourced from PubChem (CID 126124331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).