(7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

C21H17NO7 — CID 7791072

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESO=C(CCCn1c(=O)oc2ccccc21)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C21H17NO7/c23-14-7-8-15-13(10-20(25)28-18(15)11-14)12-27-19(24)6-3-9-22-16-4-1-2-5-17(16)29-21(22)26/h1-2,4-5,7-8,10-11,23H,3,6,9,12H2
InChIKeyYEVYXIYZVWKDFM-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.93
Rot. Bonds6

About (7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

(7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 7791072) has the molecular formula C21H17NO7 and a molecular weight of 395.37 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID7791072
Molecular FormulaC21H17NO7
Molecular Weight395.37 g/mol
Exact Mass395.10
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESO=C(CCCn1c(=O)oc2ccccc21)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C21H17NO7/c23-14-7-8-15-13(10-20(25)28-18(15)11-14)12-27-19(24)6-3-9-22-16-4-1-2-5-17(16)29-21(22)26/h1-2,4-5,7-8,10-11,23H,3,6,9,12H2
InChIKeyYEVYXIYZVWKDFM-UHFFFAOYSA-N
XLogP2.93
TPSA111.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727060
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310867
[4-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55444882
[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310901
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310936
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate
CID 9221034
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41250446
(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725724
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55459245
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7981980

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 7791072) is (7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is O=C(CCCn1c(=O)oc2ccccc21)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is YEVYXIYZVWKDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO7/c23-14-7-8-15-13(10-20(25)28-18(15)11-14)12-27-19(24)6-3-9-22-16-4-1-2-5-17(16)29-21(22)26/h1-2,4-5,7-8,10-11,23H,3,6,9,12H2.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 395.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 7791072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).