methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate

C23H17NO8 — CID 50906536

IUPACmethyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cccc(-c2c(CO)cc3oc4ccccc4c(=O)c3c2OC)c1[N+](=O)[O-]
InChIInChI=1S/C23H17NO8/c1-30-22-18(14-7-5-8-15(23(27)31-2)20(14)24(28)29)12(11-25)10-17-19(22)21(26)13-6-3-4-9-16(13)32-17/h3-10,25H,11H2,1-2H3
InChIKeyWOCTUAFNNOLOPS-UHFFFAOYSA-N
MW435.39 g/mol
LogP3.81
Rot. Bonds5

About methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate

methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate (PubChem CID 50906536) has the molecular formula C23H17NO8 and a molecular weight of 435.39 g/mol. Its IUPAC name is methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate
PubChem CID50906536
Molecular FormulaC23H17NO8
Molecular Weight435.39 g/mol
Exact Mass435.10
IUPAC Namemethyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cccc(-c2c(CO)cc3oc4ccccc4c(=O)c3c2OC)c1[N+](=O)[O-]
InChIInChI=1S/C23H17NO8/c1-30-22-18(14-7-5-8-15(23(27)31-2)20(14)24(28)29)12(11-25)10-17-19(22)21(26)13-6-3-4-9-16(13)32-17/h3-10,25H,11H2,1-2H3
InChIKeyWOCTUAFNNOLOPS-UHFFFAOYSA-N
XLogP3.81
TPSA129.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate
CID 163045284
1,2-dimethoxy-3-methylxanthen-9-one
CID 174891108
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate
CID 163510552
methyl 2-(hydroxymethyl)-1-benzofuran-4-carboxylate
CID 131290506
methyl 2-dibenzofuran-1-yl-5-phenylbenzoate
CID 154647061
17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate
CID 159293965
methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate
CID 71493069
1-(2-benzoylphenyl)xanthen-9-one
CID 67637668
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
CID 70432748
methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate
CID 170989946
3-(2-methoxyphenyl)-2-nitrobenzoic acid
CID 141393967

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate?
The IUPAC name of methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate (CID 50906536) is methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate.
What is the SMILES notation for methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate?
The canonical SMILES for methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate is COC(=O)c1cccc(-c2c(CO)cc3oc4ccccc4c(=O)c3c2OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate?
The InChIKey is WOCTUAFNNOLOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO8/c1-30-22-18(14-7-5-8-15(23(27)31-2)20(14)24(28)29)12(11-25)10-17-19(22)21(26)13-6-3-4-9-16(13)32-17/h3-10,25H,11H2,1-2H3.
What are the key properties of methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate?
methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate has a molecular weight of 435.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate is sourced from PubChem (CID 50906536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).