9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one

C28H20Cl2N2O5 — CID 152745143

IUPAC9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
SMILESCc1ccc(N)c(OC=COc2cc(-c3c4cc(Cl)c(=O)cc-4oc4cc(O)c(Cl)cc34)ccc2N)c1
InChIInChI=1S/C28H20Cl2N2O5/c1-14-2-4-20(31)26(8-14)35-6-7-36-27-9-15(3-5-21(27)32)28-16-10-18(29)22(33)12-24(16)37-25-13-23(34)19(30)11-17(25)28/h2-13,33H,31-32H2,1H3
InChIKeyWNTYFDHCOXAREA-UHFFFAOYSA-N
MW535.38 g/mol
LogP6.98
Rot. Bonds5

About 9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one

9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one (PubChem CID 152745143) has the molecular formula C28H20Cl2N2O5 and a molecular weight of 535.38 g/mol. Its IUPAC name is 9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
PubChem CID152745143
Molecular FormulaC28H20Cl2N2O5
Molecular Weight535.38 g/mol
Exact Mass534.07
IUPAC Name9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
SMILESCc1ccc(N)c(OC=COc2cc(-c3c4cc(Cl)c(=O)cc-4oc4cc(O)c(Cl)cc34)ccc2N)c1
InChIInChI=1S/C28H20Cl2N2O5/c1-14-2-4-20(31)26(8-14)35-6-7-36-27-9-15(3-5-21(27)32)28-16-10-18(29)22(33)12-24(16)37-25-13-23(34)19(30)11-17(25)28/h2-13,33H,31-32H2,1H3
InChIKeyWNTYFDHCOXAREA-UHFFFAOYSA-N
XLogP6.98
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.38
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one?
The IUPAC name of 9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one (CID 152745143) is 9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one.
What is the SMILES notation for 9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one?
The canonical SMILES for 9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one is Cc1ccc(N)c(OC=COc2cc(-c3c4cc(Cl)c(=O)cc-4oc4cc(O)c(Cl)cc34)ccc2N)c1.
What is the InChIKey of 9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one?
The InChIKey is WNTYFDHCOXAREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N2O5/c1-14-2-4-20(31)26(8-14)35-6-7-36-27-9-15(3-5-21(27)32)28-16-10-18(29)22(33)12-24(16)37-25-13-23(34)19(30)11-17(25)28/h2-13,33H,31-32H2,1H3.
What are the key properties of 9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one?
9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one has a molecular weight of 535.38 g/mol, XLogP of 6.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one is sourced from PubChem (CID 152745143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).