sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate

C33H31N2NaO10 — CID 159903419

IUPACsodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1.O=C([O-])c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1.[Na+]
InChIInChI=1S/C17H17NO5.C16H15NO5.Na/c1-21-17(20)13-4-2-3-12(9-13)15-10-14(19)11-16(23-15)18-5-7-22-8-6-18;18-13-9-14(11-2-1-3-12(8-11)16(19)20)22-15(10-13)17-4-6-21-7-5-17;/h2-4,9-11H,5-8H2,1H3;1-3,8-10H,4-7H2,(H,19,20);/q;;+1/p-1
InChIKeyPIBFWQAEBRULQU-UHFFFAOYSA-M
MW638.61 g/mol
LogP-0.56
Rot. Bonds6

About sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate

sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate (PubChem CID 159903419) has the molecular formula C33H31N2NaO10 and a molecular weight of 638.61 g/mol. Its IUPAC name is sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate.

Molecular Properties

Compound Namesodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate
PubChem CID159903419
Molecular FormulaC33H31N2NaO10
Molecular Weight638.61 g/mol
Exact Mass638.19
IUPAC Namesodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1.O=C([O-])c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1.[Na+]
InChIInChI=1S/C17H17NO5.C16H15NO5.Na/c1-21-17(20)13-4-2-3-12(9-13)15-10-14(19)11-16(23-15)18-5-7-22-8-6-18;18-13-9-14(11-2-1-3-12(8-11)16(19)20)22-15(10-13)17-4-6-21-7-5-17;/h2-4,9-11H,5-8H2,1H3;1-3,8-10H,4-7H2,(H,19,20);/q;;+1/p-1
InChIKeyPIBFWQAEBRULQU-UHFFFAOYSA-M
XLogP-0.56
TPSA151.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

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CID 89093175
sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate
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2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde
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methyl 3-methyl-4-morpholin-4-ylbenzoate
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methyl 3-(3-oxomorpholin-4-yl)benzoate
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CID 67042135
methyl 4-chloro-3-morpholin-4-ylbenzoate
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6-methoxycarbonylnaphthalene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate?
The IUPAC name of sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate (CID 159903419) is sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate.
What is the SMILES notation for sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate?
The canonical SMILES for sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate is COC(=O)c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1.O=C([O-])c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1.[Na+].
What is the InChIKey of sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate?
The InChIKey is PIBFWQAEBRULQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO5.C16H15NO5.Na/c1-21-17(20)13-4-2-3-12(9-13)15-10-14(19)11-16(23-15)18-5-7-22-8-6-18;18-13-9-14(11-2-1-3-12(8-11)16(19)20)22-15(10-13)17-4-6-21-7-5-17;/h2-4,9-11H,5-8H2,1H3;1-3,8-10H,4-7H2,(H,19,20);/q;;+1/p-1.
What are the key properties of sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate?
sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate has a molecular weight of 638.61 g/mol, XLogP of -0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate is sourced from PubChem (CID 159903419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).