1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C18H16Cl2F3NO9 — CID 155182357

IUPAC1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(CCO[N+](=O)[O-])OC(=O)OC(C)OC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C18H16Cl2F3NO9/c1-8(3-4-29-24(27)28)30-17(26)32-9(2)31-16(25)12-6-10-5-11(19)7-13(20)14(10)33-15(12)18(21,22)23/h5-9,15H,3-4H2,1-2H3
InChIKeyDTNHPNRXDLIEKO-UHFFFAOYSA-N
MW518.22 g/mol
LogP4.73
Rot. Bonds8

About 1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182357) has the molecular formula C18H16Cl2F3NO9 and a molecular weight of 518.22 g/mol. Its IUPAC name is 1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182357
Molecular FormulaC18H16Cl2F3NO9
Molecular Weight518.22 g/mol
Exact Mass517.02
IUPAC Name1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(CCO[N+](=O)[O-])OC(=O)OC(C)OC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C18H16Cl2F3NO9/c1-8(3-4-29-24(27)28)30-17(26)32-9(2)31-16(25)12-6-10-5-11(19)7-13(20)14(10)33-15(12)18(21,22)23/h5-9,15H,3-4H2,1-2H3
InChIKeyDTNHPNRXDLIEKO-UHFFFAOYSA-N
XLogP4.73
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.22
LogP ≤ 54.73
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'}

Analyze 1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate with MolForge

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Related Compounds

1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657652
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182419
1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657636
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182471
1-[(2S)-1-nitrooxypropan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657655
[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182358
1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182452
1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 162618930
1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182066
1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657657
1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182140
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248676

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182357) is 1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(CCO[N+](=O)[O-])OC(=O)OC(C)OC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of 1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is DTNHPNRXDLIEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3NO9/c1-8(3-4-29-24(27)28)30-17(26)32-9(2)31-16(25)12-6-10-5-11(19)7-13(20)14(10)33-15(12)18(21,22)23/h5-9,15H,3-4H2,1-2H3.
What are the key properties of 1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 518.22 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).