4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid

C23H18O6 — CID 102222982

IUPAC4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
SMILESCOCOc1ccc2c(-c3ccc(C(=O)O)cc3C)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C23H18O6/c1-13-9-14(23(25)26)3-6-17(13)22-18-7-4-15(24)10-20(18)29-21-11-16(28-12-27-2)5-8-19(21)22/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyFKTMRBNWGDMNBV-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.55
Rot. Bonds5

About 4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid

4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid (PubChem CID 102222982) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
PubChem CID102222982
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
SMILESCOCOc1ccc2c(-c3ccc(C(=O)O)cc3C)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C23H18O6/c1-13-9-14(23(25)26)3-6-17(13)22-18-7-4-15(24)10-20(18)29-21-11-16(28-12-27-2)5-8-19(21)22/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyFKTMRBNWGDMNBV-UHFFFAOYSA-N
XLogP4.55
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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
6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 163631520
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
CID 135955112
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 89165092
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710
9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 165002181
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
CID 90395463
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid (CID 102222982) is 4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid is COCOc1ccc2c(-c3ccc(C(=O)O)cc3C)c3ccc(=O)cc-3oc2c1.
What is the InChIKey of 4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid?
The InChIKey is FKTMRBNWGDMNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O6/c1-13-9-14(23(25)26)3-6-17(13)22-18-7-4-15(24)10-20(18)29-21-11-16(28-12-27-2)5-8-19(21)22/h3-11H,12H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid?
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid has a molecular weight of 390.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid is sourced from PubChem (CID 102222982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).