(3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one

C36H37ClN2O4 — CID 72696920

IUPAC(3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one
SMILESCOc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)ccc3C2=O)cc1
InChIInChI=1S/C36H37ClN2O4/c1-41-27-13-10-24(11-14-27)20-25-23-43-34-22-28(15-17-31(34)36(25)40)42-19-7-3-2-6-18-38-35-29-8-4-5-9-32(29)39-33-21-26(37)12-16-30(33)35/h10-17,20-22H,2-9,18-19,23H2,1H3,(H,38,39)/b25-20+
InChIKeyHMSFDXCISPMZNG-LKUDQCMESA-N
MW597.16 g/mol
LogP8.49
Rot. Bonds11

About (3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one

(3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one (PubChem CID 72696920) has the molecular formula C36H37ClN2O4 and a molecular weight of 597.16 g/mol. Its IUPAC name is (3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one
PubChem CID72696920
Molecular FormulaC36H37ClN2O4
Molecular Weight597.16 g/mol
Exact Mass596.24
IUPAC Name(3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one
SMILESCOc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)ccc3C2=O)cc1
InChIInChI=1S/C36H37ClN2O4/c1-41-27-13-10-24(11-14-27)20-25-23-43-34-22-28(15-17-31(34)36(25)40)42-19-7-3-2-6-18-38-35-29-8-4-5-9-32(29)39-33-21-26(37)12-16-30(33)35/h10-17,20-22H,2-9,18-19,23H2,1H3,(H,38,39)/b25-20+
InChIKeyHMSFDXCISPMZNG-LKUDQCMESA-N
XLogP8.49
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.16
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one (CID 72696920) is (3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one is COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)ccc3C2=O)cc1.
What is the InChIKey of (3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one?
The InChIKey is HMSFDXCISPMZNG-LKUDQCMESA-N. The full InChI is InChI=1S/C36H37ClN2O4/c1-41-27-13-10-24(11-14-27)20-25-23-43-34-22-28(15-17-31(34)36(25)40)42-19-7-3-2-6-18-38-35-29-8-4-5-9-32(29)39-33-21-26(37)12-16-30(33)35/h10-17,20-22H,2-9,18-19,23H2,1H3,(H,38,39)/b25-20+.
What are the key properties of (3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one?
(3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one has a molecular weight of 597.16 g/mol, XLogP of 8.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexoxy]-3-[(4-methoxyphenyl)methylidene]chromen-4-one is sourced from PubChem (CID 72696920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).