4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C16H13F6NO7 — CID 73026699

IUPAC4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCO[N+](=O)[O-])C1=Cc2cc(OC(F)(F)F)ccc2OC1C(F)(F)F
InChIInChI=1S/C16H13F6NO7/c17-15(18,19)13-11(14(24)27-5-1-2-6-28-23(25)26)8-9-7-10(30-16(20,21)22)3-4-12(9)29-13/h3-4,7-8,13H,1-2,5-6H2
InChIKeyWNNMTNBDNNNQHT-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.82
Rot. Bonds8

About 4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 73026699) has the molecular formula C16H13F6NO7 and a molecular weight of 445.27 g/mol. Its IUPAC name is 4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID73026699
Molecular FormulaC16H13F6NO7
Molecular Weight445.27 g/mol
Exact Mass445.06
IUPAC Name4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCO[N+](=O)[O-])C1=Cc2cc(OC(F)(F)F)ccc2OC1C(F)(F)F
InChIInChI=1S/C16H13F6NO7/c17-15(18,19)13-11(14(24)27-5-1-2-6-28-23(25)26)8-9-7-10(30-16(20,21)22)3-4-12(9)29-13/h3-4,7-8,13H,1-2,5-6H2
InChIKeyWNNMTNBDNNNQHT-UHFFFAOYSA-N
XLogP3.82
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

Ocarocoxib
CID 9883880
(2S)-8-Ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid
CID 11544925
(R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11552163
(S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11649854
8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 52941415
8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 52942604
(S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 52942695
(S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 52943858
8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 71509483
3-Acetyl-6-methoxy-2H-chromen-2-one
CID 540404
ethyl 6-methoxy-2-oxo-2H-chromene-3-carboxylate
CID 746682
methyl 6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromene-3-carboxylate
CID 76314464

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 73026699) is 4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OCCCCO[N+](=O)[O-])C1=Cc2cc(OC(F)(F)F)ccc2OC1C(F)(F)F.
What is the InChIKey of 4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is WNNMTNBDNNNQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO7/c17-15(18,19)13-11(14(24)27-5-1-2-6-28-23(25)26)8-9-7-10(30-16(20,21)22)3-4-12(9)29-13/h3-4,7-8,13H,1-2,5-6H2.
What are the key properties of 4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 445.27 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 73026699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).