6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one

C21H17NO3 — CID 163631520

IUPAC6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(N)ccc23)c(C)c1
InChIInChI=1S/C21H17NO3/c1-12-9-15(24-2)5-8-16(12)21-17-6-3-13(22)10-19(17)25-20-11-14(23)4-7-18(20)21/h3-11H,22H2,1-2H3
InChIKeyHWMMLUGIWXHPJR-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.46
Rot. Bonds2

About 6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one

6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one (PubChem CID 163631520) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one.

Molecular Properties

Compound Name6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
PubChem CID163631520
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(N)ccc23)c(C)c1
InChIInChI=1S/C21H17NO3/c1-12-9-15(24-2)5-8-16(12)21-17-6-3-13(22)10-19(17)25-20-11-14(23)4-7-18(20)21/h3-11H,22H2,1-2H3
InChIKeyHWMMLUGIWXHPJR-UHFFFAOYSA-N
XLogP4.46
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
CID 126579741
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
9-(4-amino-2-methylphenyl)xanthen-3-one
CID 143374251
9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one
CID 142046036
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
CID 102222982
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
diethyl [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] phosphate;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one;iodo(trimethyl)silane;[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate
CID 161214543
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
CID 159816999
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate
CID 158118124

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one?
The IUPAC name of 6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one (CID 163631520) is 6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one.
What is the SMILES notation for 6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one?
The canonical SMILES for 6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one is COc1ccc(-c2c3ccc(=O)cc-3oc3cc(N)ccc23)c(C)c1.
What is the InChIKey of 6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one?
The InChIKey is HWMMLUGIWXHPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-12-9-15(24-2)5-8-16(12)21-17-6-3-13(22)10-19(17)25-20-11-14(23)4-7-18(20)21/h3-11H,22H2,1-2H3.
What are the key properties of 6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one?
6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one has a molecular weight of 331.37 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one is sourced from PubChem (CID 163631520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).