2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H19ClF3NO9 — CID 155182135

IUPAC2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCOC(=O)OCCO[N+](=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C19H19ClF3NO9/c1-18(2,3)12-8-14-10(7-13(12)20)6-11(15(33-14)19(21,22)23)16(25)30-9-31-17(26)29-4-5-32-24(27)28/h6-8,15H,4-5,9H2,1-3H3
InChIKeyRBNNFZFIEFCACI-UHFFFAOYSA-N
MW497.81 g/mol
LogP4.21
Rot. Bonds7

About 2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182135) has the molecular formula C19H19ClF3NO9 and a molecular weight of 497.81 g/mol. Its IUPAC name is 2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182135
Molecular FormulaC19H19ClF3NO9
Molecular Weight497.81 g/mol
Exact Mass497.07
IUPAC Name2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCOC(=O)OCCO[N+](=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C19H19ClF3NO9/c1-18(2,3)12-8-14-10(7-13(12)20)6-11(15(33-14)19(21,22)23)16(25)30-9-31-17(26)29-4-5-32-24(27)28/h6-8,15H,4-5,9H2,1-3H3
InChIKeyRBNNFZFIEFCACI-UHFFFAOYSA-N
XLogP4.21
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

SC-75416
CID 9858913
7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 9905741
6-Chloro-7-isopropyl-2-(trifluoromethyl)-2h-chromene-3-carboxylic acid
CID 10471276
6-Chloro-7-isobutyl-2-(trifluoromethyl)-2h-chromene-3-carboxylic acid
CID 11163455
6-Chloro-7-propyl-2-(trifluoromethyl)-2h-chromene-3-carboxylic acid
CID 53319285
6-chloro-7-isopentyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53320588
(R)-6-chloro-7-isobutyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53323227
(S)-6-chloro-7-isobutyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53325873
(R)-6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53316646
(S)-6-chloro-7-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53324577
(R)-6-chloro-7-isopentyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53324578
(R)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11693043

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182135) is 2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCOC(=O)OCCO[N+](=O)[O-])C(C(F)(F)F)O2.
What is the InChIKey of 2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is RBNNFZFIEFCACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO9/c1-18(2,3)12-8-14-10(7-13(12)20)6-11(15(33-14)19(21,22)23)16(25)30-9-31-17(26)29-4-5-32-24(27)28/h6-8,15H,4-5,9H2,1-3H3.
What are the key properties of 2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 497.81 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).