7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C19H12F3NO5 — CID 1109318

IUPAC7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCC2
InChIInChI=1S/C19H12F3NO5/c20-19(21,22)10-4-7-16(15(8-10)23(25)26)27-11-5-6-13-12-2-1-3-14(12)18(24)28-17(13)9-11/h4-9H,1-3H2
InChIKeyDZQIHFSTKNNJBT-UHFFFAOYSA-N
MW391.30 g/mol
LogP5.00
Rot. Bonds3

About 7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 1109318) has the molecular formula C19H12F3NO5 and a molecular weight of 391.30 g/mol. Its IUPAC name is 7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID1109318
Molecular FormulaC19H12F3NO5
Molecular Weight391.30 g/mol
Exact Mass391.07
IUPAC Name7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCC2
InChIInChI=1S/C19H12F3NO5/c20-19(21,22)10-4-7-16(15(8-10)23(25)26)27-11-5-6-13-12-2-1-3-14(12)18(24)28-17(13)9-11/h4-9H,1-3H2
InChIKeyDZQIHFSTKNNJBT-UHFFFAOYSA-N
XLogP5.00
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 1109318) is 7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is O=c1oc2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCC2.
What is the InChIKey of 7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is DZQIHFSTKNNJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO5/c20-19(21,22)10-4-7-16(15(8-10)23(25)26)27-11-5-6-13-12-2-1-3-14(12)18(24)28-17(13)9-11/h4-9H,1-3H2.
What are the key properties of 7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 391.30 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 1109318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).