methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

C19H15N3O4 — CID 135521114

IUPACmethyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3ccccc3o2)=C(O)CN1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H15N3O4/c1-25-19(24)11-6-8-12(9-7-11)22-10-14(23)16(17(22)20)18-21-13-4-2-3-5-15(13)26-18/h2-9,20,23H,10H2,1H3/b20-17-
InChIKeyNHQDJLRPKOJWRK-JZJYNLBNSA-N
MW349.35 g/mol
LogP3.38
Rot. Bonds3

About methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (PubChem CID 135521114) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
PubChem CID135521114
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Namemethyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3ccccc3o2)=C(O)CN1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H15N3O4/c1-25-19(24)11-6-8-12(9-7-11)22-10-14(23)16(17(22)20)18-21-13-4-2-3-5-15(13)26-18/h2-9,20,23H,10H2,1H3/b20-17-
InChIKeyNHQDJLRPKOJWRK-JZJYNLBNSA-N
XLogP3.38
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-imino-1H-isoindol-2-yl)benzoate
CID 1211030
methyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136725266
methyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724585
propan-2-yl 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398782
methyl 4-[[2-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]benzoate
CID 23934647
methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724201
methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136724460
propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724587
2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725867
2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725862
methyl 2-(5-oxo-3-phenyl-2H-furan-4-yl)-1,3-benzoxazole-5-carboxylate
CID 19733610
ethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398779

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (CID 135521114) is methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc3ccccc3o2)=C(O)CN1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The InChIKey is NHQDJLRPKOJWRK-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-25-19(24)11-6-8-12(9-7-11)22-10-14(23)16(17(22)20)18-21-13-4-2-3-5-15(13)26-18/h2-9,20,23H,10H2,1H3/b20-17-.
What are the key properties of methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate has a molecular weight of 349.35 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 135521114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).