(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C22H17NO6 — CID 16561146

IUPAC(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)oc2ccccc21)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C22H17NO6/c24-20(10-11-23-17-6-1-2-7-18(17)29-22(23)26)27-13-8-9-15-14-4-3-5-16(14)21(25)28-19(15)12-13/h1-2,6-9,12H,3-5,10-11H2
InChIKeyKBNORCXBSJSRLA-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.19
Rot. Bonds4

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 16561146) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID16561146
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)oc2ccccc21)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C22H17NO6/c24-20(10-11-23-17-6-1-2-7-18(17)29-22(23)26)27-13-8-9-15-14-4-3-5-16(14)21(25)28-19(15)12-13/h1-2,6-9,12H,3-5,10-11H2
InChIKeyKBNORCXBSJSRLA-UHFFFAOYSA-N
XLogP3.19
TPSA91.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate
CID 22831096
[3-(cyclopropylcarbamoyl)phenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 87006531
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
(4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27845460
(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823364
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-oxochromene-3-carboxylate
CID 19170323
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate
CID 815535
(2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 32998121
[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 26288748
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclopentanecarboxylate
CID 18266819
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 16558604
(2-methoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8778428

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 16561146) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is O=C(CCn1c(=O)oc2ccccc21)Oc1ccc2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is KBNORCXBSJSRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6/c24-20(10-11-23-17-6-1-2-7-18(17)29-22(23)26)27-13-8-9-15-14-4-3-5-16(14)21(25)28-19(15)12-13/h1-2,6-9,12H,3-5,10-11H2.
What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 391.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 16561146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).