9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate

C25H15O5- — CID 101365060

IUPAC9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
SMILESCOC(=O)c1cc2ccccc2cc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12
InChIInChI=1S/C25H16O5/c1-29-25(28)21-11-15-5-3-2-4-14(15)10-20(21)24-18-8-6-16(26)12-22(18)30-23-13-17(27)7-9-19(23)24/h2-13,26H,1H3/p-1
InChIKeyZRQPUMPOIBCHQA-UHFFFAOYSA-M
MW395.39 g/mol
LogP4.58
Rot. Bonds2

About 9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate

9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate (PubChem CID 101365060) has the molecular formula C25H15O5- and a molecular weight of 395.39 g/mol. Its IUPAC name is 9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
PubChem CID101365060
Molecular FormulaC25H15O5-
Molecular Weight395.39 g/mol
Exact Mass395.09
IUPAC Name9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
SMILESCOC(=O)c1cc2ccccc2cc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12
InChIInChI=1S/C25H16O5/c1-29-25(28)21-11-15-5-3-2-4-14(15)10-20(21)24-18-8-6-16(26)12-22(18)30-23-13-17(27)7-9-19(23)24/h2-13,26H,1H3/p-1
InChIKeyZRQPUMPOIBCHQA-UHFFFAOYSA-M
XLogP4.58
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate
CID 101145984
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 157469630
sodium 6-oxo-9-phenylxanthen-3-olate
CID 20719195
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 161121265
9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
CID 54712934
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate
CID 53384586
4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate
CID 89490490
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane
CID 159203570

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate?
The IUPAC name of 9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate (CID 101365060) is 9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate.
What is the SMILES notation for 9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate?
The canonical SMILES for 9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate is COC(=O)c1cc2ccccc2cc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.
What is the InChIKey of 9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate?
The InChIKey is ZRQPUMPOIBCHQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H16O5/c1-29-25(28)21-11-15-5-3-2-4-14(15)10-20(21)24-18-8-6-16(26)12-22(18)30-23-13-17(27)7-9-19(23)24/h2-13,26H,1H3/p-1.
What are the key properties of 9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate?
9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate has a molecular weight of 395.39 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate is sourced from PubChem (CID 101365060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).