1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C22H25ClF3NO9 — CID 155182140

IUPAC1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(CCOC(=O)OC(C)OC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F)O[N+](=O)[O-]
InChIInChI=1S/C22H25ClF3NO9/c1-11(36-27(30)31)6-7-32-20(29)34-12(2)33-19(28)14-8-13-9-16(23)15(21(3,4)5)10-17(13)35-18(14)22(24,25)26/h8-12,18H,6-7H2,1-5H3
InChIKeyYTTZLZYQPAUTCQ-UHFFFAOYSA-N
MW539.89 g/mol
LogP5.37
Rot. Bonds8

About 1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182140) has the molecular formula C22H25ClF3NO9 and a molecular weight of 539.89 g/mol. Its IUPAC name is 1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182140
Molecular FormulaC22H25ClF3NO9
Molecular Weight539.89 g/mol
Exact Mass539.12
IUPAC Name1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(CCOC(=O)OC(C)OC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F)O[N+](=O)[O-]
InChIInChI=1S/C22H25ClF3NO9/c1-11(36-27(30)31)6-7-32-20(29)34-12(2)33-19(28)14-8-13-9-16(23)15(21(3,4)5)10-17(13)35-18(14)22(24,25)26/h8-12,18H,6-7H2,1-5H3
InChIKeyYTTZLZYQPAUTCQ-UHFFFAOYSA-N
XLogP5.37
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182140) is 1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(CCOC(=O)OC(C)OC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F)O[N+](=O)[O-].
What is the InChIKey of 1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is YTTZLZYQPAUTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO9/c1-11(36-27(30)31)6-7-32-20(29)34-12(2)33-19(28)14-8-13-9-16(23)15(21(3,4)5)10-17(13)35-18(14)22(24,25)26/h8-12,18H,6-7H2,1-5H3.
What are the key properties of 1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 539.89 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).