ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate

C21H20O7 — CID 67784624

IUPACethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate
SMILESCCOC(=O)CC(O)c1cccc2c(=O)c3cc(C(=O)OCC)ccc3oc12
InChIInChI=1S/C21H20O7/c1-3-26-18(23)11-16(22)13-6-5-7-14-19(24)15-10-12(21(25)27-4-2)8-9-17(15)28-20(13)14/h5-10,16,22H,3-4,11H2,1-2H3
InChIKeyVXAPHKSDGFIQBI-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.11
Rot. Bonds6

About ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate

ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate (PubChem CID 67784624) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate
PubChem CID67784624
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Nameethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate
SMILESCCOC(=O)CC(O)c1cccc2c(=O)c3cc(C(=O)OCC)ccc3oc12
InChIInChI=1S/C21H20O7/c1-3-26-18(23)11-16(22)13-6-5-7-14-19(24)15-10-12(21(25)27-4-2)8-9-17(15)28-20(13)14/h5-10,16,22H,3-4,11H2,1-2H3
InChIKeyVXAPHKSDGFIQBI-UHFFFAOYSA-N
XLogP3.11
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 15939970
ethyl 3-hydroxy-4-oxo-2-phenylchromene-6-carboxylate
CID 23286075
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CID 67481902
ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate
CID 54101511
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate
CID 57242658
ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate
CID 19588037
ethyl 2-(2-hydroxyethyl)-9-oxochromeno[2,3-c]pyrrole-3-carboxylate
CID 162414351
ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate
CID 54066028
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate
CID 104505059

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate?
The IUPAC name of ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate (CID 67784624) is ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate?
The canonical SMILES for ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate is CCOC(=O)CC(O)c1cccc2c(=O)c3cc(C(=O)OCC)ccc3oc12.
What is the InChIKey of ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate?
The InChIKey is VXAPHKSDGFIQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-3-26-18(23)11-16(22)13-6-5-7-14-19(24)15-10-12(21(25)27-4-2)8-9-17(15)28-20(13)14/h5-10,16,22H,3-4,11H2,1-2H3.
What are the key properties of ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate?
ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate has a molecular weight of 384.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-ethoxy-1-hydroxy-3-oxopropyl)-9-oxoxanthene-2-carboxylate is sourced from PubChem (CID 67784624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).