(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate

C21H17NO7 — CID 16512081

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)OCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C21H17NO7/c23-20-10-15(18-8-13-2-1-3-14(13)9-19(18)29-20)11-28-21(24)12-27-17-6-4-16(5-7-17)22(25)26/h4-10H,1-3,11-12H2
InChIKeyUZDZHQUMFGBKFC-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.31
Rot. Bonds6

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate (PubChem CID 16512081) has the molecular formula C21H17NO7 and a molecular weight of 395.37 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate
PubChem CID16512081
Molecular FormulaC21H17NO7
Molecular Weight395.37 g/mol
Exact Mass395.10
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)OCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C21H17NO7/c23-20-10-15(18-8-13-2-1-3-14(13)9-19(18)29-20)11-28-21(24)12-27-17-6-4-16(5-7-17)22(25)26/h4-10H,1-3,11-12H2
InChIKeyUZDZHQUMFGBKFC-UHFFFAOYSA-N
XLogP3.31
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate
CID 55517902
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855713
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-fluorophenyl)acetate
CID 7759087
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 29193997
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922777
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl furan-2-carboxylate
CID 2627936
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
CID 2629700
4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55867836
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-methylbut-2-enoate
CID 16528469
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,4,5-triethoxybenzoate
CID 16540849
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8914762

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate (CID 16512081) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate is O=C(COc1ccc([N+](=O)[O-])cc1)OCc1cc(=O)oc2cc3c(cc12)CCC3.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate?
The InChIKey is UZDZHQUMFGBKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO7/c23-20-10-15(18-8-13-2-1-3-14(13)9-19(18)29-20)11-28-21(24)12-27-17-6-4-16(5-7-17)22(25)26/h4-10H,1-3,11-12H2.
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate has a molecular weight of 395.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 16512081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).