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

C18H13Cl2FO3 — CID 71817957

IUPACethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1c1ccc(F)cc1
InChIInChI=1S/C18H13Cl2FO3/c1-2-23-18(22)14-8-11-7-12(19)9-15(20)17(11)24-16(14)10-3-5-13(21)6-4-10/h3-9,16H,2H2,1H3
InChIKeySPLDXKXCVXJETQ-UHFFFAOYSA-N
MW367.20 g/mol
LogP5.21
Rot. Bonds3

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

ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate (PubChem CID 71817957) has the molecular formula C18H13Cl2FO3 and a molecular weight of 367.20 g/mol. Its IUPAC name is ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate
PubChem CID71817957
Molecular FormulaC18H13Cl2FO3
Molecular Weight367.20 g/mol
Exact Mass366.02
IUPAC Nameethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1c1ccc(F)cc1
InChIInChI=1S/C18H13Cl2FO3/c1-2-23-18(22)14-8-11-7-12(19)9-15(20)17(11)24-16(14)10-3-5-13(21)6-4-10/h3-9,16H,2H2,1H3
InChIKeySPLDXKXCVXJETQ-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.20
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate (CID 71817957) is ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1c1ccc(F)cc1.
What is the InChIKey of ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate?
The InChIKey is SPLDXKXCVXJETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FO3/c1-2-23-18(22)14-8-11-7-12(19)9-15(20)17(11)24-16(14)10-3-5-13(21)6-4-10/h3-9,16H,2H2,1H3.
What are the key properties of ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate?
ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate has a molecular weight of 367.20 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 71817957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).