(3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one

C25H22ClNO4 — CID 126200954

IUPAC(3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one
SMILESCCOc1cc(/C=C2/C(=O)Nc3ccccc32)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C25H22ClNO4/c1-2-29-24-16-17(15-19-18-7-3-5-9-21(18)27-25(19)28)11-12-23(24)31-14-13-30-22-10-6-4-8-20(22)26/h3-12,15-16H,2,13-14H2,1H3,(H,27,28)/b19-15+
InChIKeyLSKFWOSZRFVQTP-XDJHFCHBSA-N
MW435.91 g/mol
LogP5.69
Rot. Bonds8

About (3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one

(3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one (PubChem CID 126200954) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one
PubChem CID126200954
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one
SMILESCCOc1cc(/C=C2/C(=O)Nc3ccccc32)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C25H22ClNO4/c1-2-29-24-16-17(15-19-18-7-3-5-9-21(18)27-25(19)28)11-12-23(24)31-14-13-30-22-10-6-4-8-20(22)26/h3-12,15-16H,2,13-14H2,1H3,(H,27,28)/b19-15+
InChIKeyLSKFWOSZRFVQTP-XDJHFCHBSA-N
XLogP5.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one (CID 126200954) is (3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one is CCOc1cc(/C=C2/C(=O)Nc3ccccc32)ccc1OCCOc1ccccc1Cl.
What is the InChIKey of (3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one?
The InChIKey is LSKFWOSZRFVQTP-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-2-29-24-16-17(15-19-18-7-3-5-9-21(18)27-25(19)28)11-12-23(24)31-14-13-30-22-10-6-4-8-20(22)26/h3-12,15-16H,2,13-14H2,1H3,(H,27,28)/b19-15+.
What are the key properties of (3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one?
(3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one has a molecular weight of 435.91 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 126200954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).