(3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one

C35H35ClN2O3 — CID 72696782

IUPAC(3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc21
InChIInChI=1S/C35H35ClN2O3/c36-26-15-13-24(14-16-26)21-25-23-41-33-22-27(17-18-30(33)35(25)39)40-20-8-2-1-7-19-37-34-28-9-3-5-11-31(28)38-32-12-6-4-10-29(32)34/h3,5,9,11,13-18,21-22H,1-2,4,6-8,10,12,19-20,23H2,(H,37,38)/b25-21+
InChIKeyJQKODBXTRUQWIX-NJNXFGOHSA-N
MW567.13 g/mol
LogP8.48
Rot. Bonds10

About (3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one

(3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one (PubChem CID 72696782) has the molecular formula C35H35ClN2O3 and a molecular weight of 567.13 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one
PubChem CID72696782
Molecular FormulaC35H35ClN2O3
Molecular Weight567.13 g/mol
Exact Mass566.23
IUPAC Name(3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc21
InChIInChI=1S/C35H35ClN2O3/c36-26-15-13-24(14-16-26)21-25-23-41-33-22-27(17-18-30(33)35(25)39)40-20-8-2-1-7-19-37-34-28-9-3-5-11-31(28)38-32-12-6-4-10-29(32)34/h3,5,9,11,13-18,21-22H,1-2,4,6-8,10,12,19-20,23H2,(H,37,38)/b25-21+
InChIKeyJQKODBXTRUQWIX-NJNXFGOHSA-N
XLogP8.48
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.13
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one?
The IUPAC name of (3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one (CID 72696782) is (3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one.
What is the SMILES notation for (3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one?
The canonical SMILES for (3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one is O=C1/C(=C/c2ccc(Cl)cc2)COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc21.
What is the InChIKey of (3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one?
The InChIKey is JQKODBXTRUQWIX-NJNXFGOHSA-N. The full InChI is InChI=1S/C35H35ClN2O3/c36-26-15-13-24(14-16-26)21-25-23-41-33-22-27(17-18-30(33)35(25)39)40-20-8-2-1-7-19-37-34-28-9-3-5-11-31(28)38-32-12-6-4-10-29(32)34/h3,5,9,11,13-18,21-22H,1-2,4,6-8,10,12,19-20,23H2,(H,37,38)/b25-21+.
What are the key properties of (3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one?
(3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one has a molecular weight of 567.13 g/mol, XLogP of 8.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chlorophenyl)methylidene]-7-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexoxy]chromen-4-one is sourced from PubChem (CID 72696782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).