1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C14H10Cl2F3NO4 — CID 118247801

IUPAC1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESC=NOC(C)OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C14H10Cl2F3NO4/c1-6(24-20-2)22-13(21)9-4-7-3-8(15)5-10(16)11(7)23-12(9)14(17,18)19/h3-6,12H,2H2,1H3/t6?,12-/m0/s1
InChIKeyHZJBSSDDYGMWMK-ZZUHDNHVSA-N
MW384.14 g/mol
LogP4.22
Rot. Bonds4

About 1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118247801) has the molecular formula C14H10Cl2F3NO4 and a molecular weight of 384.14 g/mol. Its IUPAC name is 1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118247801
Molecular FormulaC14H10Cl2F3NO4
Molecular Weight384.14 g/mol
Exact Mass382.99
IUPAC Name1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESC=NOC(C)OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C14H10Cl2F3NO4/c1-6(24-20-2)22-13(21)9-4-7-3-8(15)5-10(16)11(7)23-12(9)14(17,18)19/h3-6,12H,2H2,1H3/t6?,12-/m0/s1
InChIKeyHZJBSSDDYGMWMK-ZZUHDNHVSA-N
XLogP4.22
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.14
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118247801) is 1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is C=NOC(C)OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.
What is the InChIKey of 1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is HZJBSSDDYGMWMK-ZZUHDNHVSA-N. The full InChI is InChI=1S/C14H10Cl2F3NO4/c1-6(24-20-2)22-13(21)9-4-7-3-8(15)5-10(16)11(7)23-12(9)14(17,18)19/h3-6,12H,2H2,1H3/t6?,12-/m0/s1.
What are the key properties of 1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 384.14 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118247801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).