[2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate

C23H18ClN3O5 — CID 46254408

IUPAC[2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate
SMILES[H]/N=C1C(=C/c2cc(Cl)c(OC(=O)c3ccccc3)c(OCC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C23H18ClN3O5/c1-3-30-18-12-14(10-16-21(25)27-19(26-22(16)28)9-13(2)32-27)11-17(24)20(18)31-23(29)15-7-5-4-6-8-15/h4-12,25H,3H2,1-2H3/b16-10-,25-21-
InChIKeyDBCQQSREKADJEJ-QPTLMDDDSA-N
MW451.87 g/mol
LogP4.41
Rot. Bonds5

About [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate

[2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate (PubChem CID 46254408) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate
PubChem CID46254408
Molecular FormulaC23H18ClN3O5
Molecular Weight451.87 g/mol
Exact Mass451.09
IUPAC Name[2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate
SMILES[H]/N=C1C(=C/c2cc(Cl)c(OC(=O)c3ccccc3)c(OCC)c2)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C23H18ClN3O5/c1-3-30-18-12-14(10-16-21(25)27-19(26-22(16)28)9-13(2)32-27)11-17(24)20(18)31-23(29)15-7-5-4-6-8-15/h4-12,25H,3H2,1-2H3/b16-10-,25-21-
InChIKeyDBCQQSREKADJEJ-QPTLMDDDSA-N
XLogP4.41
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-[[3-chloro-5-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254156
[2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate
CID 46254398
[2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46254386
[2-bromo-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate
CID 46254403
[2-bromo-4-[(E)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate
CID 56727096
(6Z)-6-[[3-bromo-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254165
(6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254433
(6Z)-6-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254260
(6Z)-6-[[3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254360
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254273
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662090
(6Z)-7-imino-2-methyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254298

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate (CID 46254408) is [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate is [H]/N=C1C(=C/c2cc(Cl)c(OC(=O)c3ccccc3)c(OCC)c2)/C(=O)N=C2C=C(C)ON2/1.
What is the InChIKey of [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate?
The InChIKey is DBCQQSREKADJEJ-QPTLMDDDSA-N. The full InChI is InChI=1S/C23H18ClN3O5/c1-3-30-18-12-14(10-16-21(25)27-19(26-22(16)28)9-13(2)32-27)11-17(24)20(18)31-23(29)15-7-5-4-6-8-15/h4-12,25H,3H2,1-2H3/b16-10-,25-21-.
What are the key properties of [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate?
[2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate has a molecular weight of 451.87 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 46254408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).