(6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate

C21H17NO5 — CID 132569964

IUPAC(6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)oc2cc3oc(-c4ccccc4)nc3cc12
InChIInChI=1S/C21H17NO5/c1-2-6-19(23)25-12-14-9-20(24)26-17-11-18-16(10-15(14)17)22-21(27-18)13-7-4-3-5-8-13/h3-5,7-11H,2,6,12H2,1H3
InChIKeyAXKUZTKSAAHGLW-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.44
Rot. Bonds5

About (6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate

(6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate (PubChem CID 132569964) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate.

Molecular Properties

Compound Name(6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate
PubChem CID132569964
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name(6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)oc2cc3oc(-c4ccccc4)nc3cc12
InChIInChI=1S/C21H17NO5/c1-2-6-19(23)25-12-14-9-20(24)26-17-11-18-16(10-15(14)17)22-21(27-18)13-7-4-3-5-8-13/h3-5,7-11H,2,6,12H2,1H3
InChIKeyAXKUZTKSAAHGLW-UHFFFAOYSA-N
XLogP4.44
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate
CID 132569968
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 46825859
(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
CID 110494543
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
CID 7229157
(4-methyl-2-phenyl-1,3-oxazol-5-yl) butanoate
CID 90736452
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 41317750
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 7648539
[4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate
CID 174452571
[7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
CID 122381055
4-(6-phenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)phenol
CID 143547585
(7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3477697

Frequently Asked Questions

What is the IUPAC name of (6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate?
The IUPAC name of (6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate (CID 132569964) is (6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate.
What is the SMILES notation for (6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate?
The canonical SMILES for (6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate is CCCC(=O)OCc1cc(=O)oc2cc3oc(-c4ccccc4)nc3cc12.
What is the InChIKey of (6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate?
The InChIKey is AXKUZTKSAAHGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-2-6-19(23)25-12-14-9-20(24)26-17-11-18-16(10-15(14)17)22-21(27-18)13-7-4-3-5-8-13/h3-5,7-11H,2,6,12H2,1H3.
What are the key properties of (6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate?
(6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate has a molecular weight of 363.37 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate is sourced from PubChem (CID 132569964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).