dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate

C17H11ClO6 — CID 10688963

IUPACdimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate
SMILESCOC(=O)c1cc2oc3ccc(Cl)cc3c(=O)c2cc1C(=O)OC
InChIInChI=1S/C17H11ClO6/c1-22-16(20)9-6-12-14(7-10(9)17(21)23-2)24-13-4-3-8(18)5-11(13)15(12)19/h3-7H,1-2H3
InChIKeyCDKPQEMHVFVITK-UHFFFAOYSA-N
MW346.72 g/mol
LogP3.17
Rot. Bonds2

About dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate

dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate (PubChem CID 10688963) has the molecular formula C17H11ClO6 and a molecular weight of 346.72 g/mol. Its IUPAC name is dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate
PubChem CID10688963
Molecular FormulaC17H11ClO6
Molecular Weight346.72 g/mol
Exact Mass346.02
IUPAC Namedimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate
SMILESCOC(=O)c1cc2oc3ccc(Cl)cc3c(=O)c2cc1C(=O)OC
InChIInChI=1S/C17H11ClO6/c1-22-16(20)9-6-12-14(7-10(9)17(21)23-2)24-13-4-3-8(18)5-11(13)15(12)19/h3-7H,1-2H3
InChIKeyCDKPQEMHVFVITK-UHFFFAOYSA-N
XLogP3.17
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.72
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 3797554
2,3-dibenzoyl-7-chloroxanthen-9-one
CID 10646706
8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylic acid
CID 20561041
methyl 7-formyl-1,3,10-trioxofuro[3,4-b]xanthene-8-carboxylate
CID 135191795
propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747297
7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 3780301
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]benzoate
CID 974608
6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid
CID 88751111
methyl 5-chloro-2-trimethylsilylbenzoate
CID 175229635
2-chloro-8,9-dimethoxybenzo[c]chromen-6-one
CID 164686324
methyl 5-fluoro-2-oxochromene-3-carboxylate
CID 166609254

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate (CID 10688963) is dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate is COC(=O)c1cc2oc3ccc(Cl)cc3c(=O)c2cc1C(=O)OC.
What is the InChIKey of dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate?
The InChIKey is CDKPQEMHVFVITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO6/c1-22-16(20)9-6-12-14(7-10(9)17(21)23-2)24-13-4-3-8(18)5-11(13)15(12)19/h3-7H,1-2H3.
What are the key properties of dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate?
dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate has a molecular weight of 346.72 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate is sourced from PubChem (CID 10688963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).