(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate

C23H20N2O7 — CID 16550922

IUPAC(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C23H20N2O7/c26-22-18-3-1-2-16(18)17-6-5-15(13-21(17)32-22)31-23(27)19-12-14(25(28)29)4-7-20(19)24-8-10-30-11-9-24/h4-7,12-13H,1-3,8-11H2
InChIKeyWSIQOAOSMXHJBM-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.25
Rot. Bonds4

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16550922) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16550922
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C23H20N2O7/c26-22-18-3-1-2-16(18)17-6-5-15(13-21(17)32-22)31-23(27)19-12-14(25(28)29)4-7-20(19)24-8-10-30-11-9-24/h4-7,12-13H,1-3,8-11H2
InChIKeyWSIQOAOSMXHJBM-UHFFFAOYSA-N
XLogP3.25
TPSA112.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7407050
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286
(4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7922230
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 2915911
N-(4-morpholin-4-ylphenyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 2525314
3-(4-fluorophenoxy)propyl 2-morpholin-4-yl-5-nitrobenzoate
CID 31431504
bis(2-morpholin-4-yl-4-nitrophenyl)methanone
CID 15355385
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959003
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate (CID 16550922) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate is O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is WSIQOAOSMXHJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7/c26-22-18-3-1-2-16(18)17-6-5-15(13-21(17)32-22)31-23(27)19-12-14(25(28)29)4-7-20(19)24-8-10-30-11-9-24/h4-7,12-13H,1-3,8-11H2.
What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate?
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 436.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16550922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).