(2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate

C18H11FN2O8 — CID 137365173

IUPAC(2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate
SMILESO=C(CCc1coc2cc(F)ccc2c1=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H11FN2O8/c19-11-2-4-13-16(7-11)28-9-10(18(13)23)1-6-17(22)29-15-5-3-12(20(24)25)8-14(15)21(26)27/h2-5,7-9H,1,6H2
InChIKeyXYSRSMNAQPJWRU-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.29
Rot. Bonds6

About (2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate

(2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate (PubChem CID 137365173) has the molecular formula C18H11FN2O8 and a molecular weight of 402.29 g/mol. Its IUPAC name is (2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate
PubChem CID137365173
Molecular FormulaC18H11FN2O8
Molecular Weight402.29 g/mol
Exact Mass402.05
IUPAC Name(2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate
SMILESO=C(CCc1coc2cc(F)ccc2c1=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H11FN2O8/c19-11-2-4-13-16(7-11)28-9-10(18(13)23)1-6-17(22)29-15-5-3-12(20(24)25)8-14(15)21(26)27/h2-5,7-9H,1,6H2
InChIKeyXYSRSMNAQPJWRU-UHFFFAOYSA-N
XLogP3.29
TPSA142.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate?
The IUPAC name of (2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate (CID 137365173) is (2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate.
What is the SMILES notation for (2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate?
The canonical SMILES for (2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate is O=C(CCc1coc2cc(F)ccc2c1=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate?
The InChIKey is XYSRSMNAQPJWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O8/c19-11-2-4-13-16(7-11)28-9-10(18(13)23)1-6-17(22)29-15-5-3-12(20(24)25)8-14(15)21(26)27/h2-5,7-9H,1,6H2.
What are the key properties of (2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate?
(2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate has a molecular weight of 402.29 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) 3-(7-fluoro-4-oxochromen-3-yl)propanoate is sourced from PubChem (CID 137365173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).