1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate

C17H16Cl2F3NO8 — CID 122700425

IUPAC1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate
SMILESCC(OC(=O)OCCOCCO[N+](=O)[O-])[C@]1(C(F)(F)F)C=Cc2cc(Cl)cc(Cl)c2O1
InChIInChI=1S/C17H16Cl2F3NO8/c1-10(30-15(24)28-6-4-27-5-7-29-23(25)26)16(17(20,21)22)3-2-11-8-12(18)9-13(19)14(11)31-16/h2-3,8-10H,4-7H2,1H3/t10?,16-/m0/s1
InChIKeyCFRSSXOSOJHTAS-CSPPYYTDSA-N
MW490.21 g/mol
LogP4.47
Rot. Bonds9

About 1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate

1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate (PubChem CID 122700425) has the molecular formula C17H16Cl2F3NO8 and a molecular weight of 490.21 g/mol. Its IUPAC name is 1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate.

Molecular Properties

Compound Name1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate
PubChem CID122700425
Molecular FormulaC17H16Cl2F3NO8
Molecular Weight490.21 g/mol
Exact Mass489.02
IUPAC Name1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate
SMILESCC(OC(=O)OCCOCCO[N+](=O)[O-])[C@]1(C(F)(F)F)C=Cc2cc(Cl)cc(Cl)c2O1
InChIInChI=1S/C17H16Cl2F3NO8/c1-10(30-15(24)28-6-4-27-5-7-29-23(25)26)16(17(20,21)22)3-2-11-8-12(18)9-13(19)14(11)31-16/h2-3,8-10H,4-7H2,1H3/t10?,16-/m0/s1
InChIKeyCFRSSXOSOJHTAS-CSPPYYTDSA-N
XLogP4.47
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.21
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182419
[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate
CID 122700002
[7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate
CID 122700203
1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182357
1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657652
[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate
CID 122699825
2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182135
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182471
2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248615
2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182445
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248676
4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 72991635

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate?
The IUPAC name of 1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate (CID 122700425) is 1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate.
What is the SMILES notation for 1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate?
The canonical SMILES for 1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate is CC(OC(=O)OCCOCCO[N+](=O)[O-])[C@]1(C(F)(F)F)C=Cc2cc(Cl)cc(Cl)c2O1.
What is the InChIKey of 1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate?
The InChIKey is CFRSSXOSOJHTAS-CSPPYYTDSA-N. The full InChI is InChI=1S/C17H16Cl2F3NO8/c1-10(30-15(24)28-6-4-27-5-7-29-23(25)26)16(17(20,21)22)3-2-11-8-12(18)9-13(19)14(11)31-16/h2-3,8-10H,4-7H2,1H3/t10?,16-/m0/s1.
What are the key properties of 1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate?
1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate has a molecular weight of 490.21 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate is sourced from PubChem (CID 122700425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).