ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C14H10Cl3F3O4 — CID 87870671

IUPACethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2c(Cl)c(OC)c(Cl)c(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C14H10Cl3F3O4/c1-3-23-13(21)6-4-5-7(15)11(22-2)9(17)8(16)10(5)24-12(6)14(18,19)20/h4,12H,3H2,1-2H3
InChIKeyMUMIQUAZEWOWLF-UHFFFAOYSA-N
MW405.58 g/mol
LogP4.93
Rot. Bonds3

About ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 87870671) has the molecular formula C14H10Cl3F3O4 and a molecular weight of 405.58 g/mol. Its IUPAC name is ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID87870671
Molecular FormulaC14H10Cl3F3O4
Molecular Weight405.58 g/mol
Exact Mass403.96
IUPAC Nameethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2c(Cl)c(OC)c(Cl)c(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C14H10Cl3F3O4/c1-3-23-13(21)6-4-5-7(15)11(22-2)9(17)8(16)10(5)24-12(6)14(18,19)20/h4,12H,3H2,1-2H3
InChIKeyMUMIQUAZEWOWLF-UHFFFAOYSA-N
XLogP4.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 87870671) is ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2c(Cl)c(OC)c(Cl)c(Cl)c2OC1C(F)(F)F.
What is the InChIKey of ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is MUMIQUAZEWOWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3F3O4/c1-3-23-13(21)6-4-5-7(15)11(22-2)9(17)8(16)10(5)24-12(6)14(18,19)20/h4,12H,3H2,1-2H3.
What are the key properties of ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 405.58 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 87870671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).