ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate

C18H15Cl2FO4 — CID 71818400

IUPACethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1C(O)c2cc(Cl)cc(Cl)c2OC1c1ccc(F)cc1
InChIInChI=1S/C18H15Cl2FO4/c1-2-24-18(23)14-15(22)12-7-10(19)8-13(20)17(12)25-16(14)9-3-5-11(21)6-4-9/h3-8,14-16,22H,2H2,1H3
InChIKeySQLDTKNBXHKDKB-UHFFFAOYSA-N
MW385.22 g/mol
LogP4.48
Rot. Bonds3

About ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate

ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 71818400) has the molecular formula C18H15Cl2FO4 and a molecular weight of 385.22 g/mol. Its IUPAC name is ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID71818400
Molecular FormulaC18H15Cl2FO4
Molecular Weight385.22 g/mol
Exact Mass384.03
IUPAC Nameethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1C(O)c2cc(Cl)cc(Cl)c2OC1c1ccc(F)cc1
InChIInChI=1S/C18H15Cl2FO4/c1-2-24-18(23)14-15(22)12-7-10(19)8-13(20)17(12)25-16(14)9-3-5-11(21)6-4-9/h3-8,14-16,22H,2H2,1H3
InChIKeySQLDTKNBXHKDKB-UHFFFAOYSA-N
XLogP4.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate (CID 71818400) is ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate is CCOC(=O)C1C(O)c2cc(Cl)cc(Cl)c2OC1c1ccc(F)cc1.
What is the InChIKey of ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is SQLDTKNBXHKDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FO4/c1-2-24-18(23)14-15(22)12-7-10(19)8-13(20)17(12)25-16(14)9-3-5-11(21)6-4-9/h3-8,14-16,22H,2H2,1H3.
What are the key properties of ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate?
ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 385.22 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dichloro-2-(4-fluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 71818400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).