3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C20H14F3NO5 — CID 2274268

IUPAC3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCCC2
InChIInChI=1S/C20H14F3NO5/c21-20(22,23)11-5-8-17(16(9-11)24(26)27)28-12-6-7-14-13-3-1-2-4-15(13)19(25)29-18(14)10-12/h5-10H,1-4H2
InChIKeyOUWDCLZGWFYYQH-UHFFFAOYSA-N
MW405.33 g/mol
LogP5.39
Rot. Bonds3

About 3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 2274268) has the molecular formula C20H14F3NO5 and a molecular weight of 405.33 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID2274268
Molecular FormulaC20H14F3NO5
Molecular Weight405.33 g/mol
Exact Mass405.08
IUPAC Name3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCCC2
InChIInChI=1S/C20H14F3NO5/c21-20(22,23)11-5-8-17(16(9-11)24(26)27)28-12-6-7-14-13-3-1-2-4-15(13)19(25)29-18(14)10-12/h5-10H,1-4H2
InChIKeyOUWDCLZGWFYYQH-UHFFFAOYSA-N
XLogP5.39
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.39
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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Related Compounds

4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-nitrophenoxy)-
CID 728401
7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
CID 1109318
4-Methyl-7-(4-nitro-2-(trifluoromethyl)phenoxy)-2H-chromen-2-one
CID 1323001
7-(2,4-dinitrophenoxy)-4-methyl-2H-chromen-2-one
CID 3121201
4-Methyl-3-(3-nitrobenzyl)-2-oxo-2h-chromen-7-yl dimethylcarbamate
CID 59139251
7-(2,4-dinitrophenoxy)-2H-chromen-2-one
CID 1908550
4-Methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one
CID 894515
3-(4-Nitro-benzyloxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
CID 997475
Ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
CID 1296035
7-[(2-methoxy-5-nitrobenzyl)oxy]-4-phenyl-2H-chromen-2-one
CID 1337626
6-methyl-7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-4-one
CID 1912248
4-(4-Methyl-2-oxochromen-7-yl)oxy-3-nitrobenzamide
CID 2089314

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 2274268) is 3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=c1oc2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCCC2.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is OUWDCLZGWFYYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO5/c21-20(22,23)11-5-8-17(16(9-11)24(26)27)28-12-6-7-14-13-3-1-2-4-15(13)19(25)29-18(14)10-12/h5-10H,1-4H2.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 405.33 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 2274268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).