[5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate

C17H8Cl2F2O4 — CID 67425985

IUPAC[5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(-c2cc(F)cc(Cl)c2)c(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C17H8Cl2F2O4/c18-10-3-9(4-11(20)6-10)12-7-15(25-17(22)23)24-16(12)8-1-2-14(21)13(19)5-8/h1-7H,(H,22,23)
InChIKeyNHHDUXAFQRQURL-UHFFFAOYSA-N
MW385.15 g/mol
LogP6.26
Rot. Bonds3

About [5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate

[5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate (PubChem CID 67425985) has the molecular formula C17H8Cl2F2O4 and a molecular weight of 385.15 g/mol. Its IUPAC name is [5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate
PubChem CID67425985
Molecular FormulaC17H8Cl2F2O4
Molecular Weight385.15 g/mol
Exact Mass383.98
IUPAC Name[5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(-c2cc(F)cc(Cl)c2)c(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C17H8Cl2F2O4/c18-10-3-9(4-11(20)6-10)12-7-15(25-17(22)23)24-16(12)8-1-2-14(21)13(19)5-8/h1-7H,(H,22,23)
InChIKeyNHHDUXAFQRQURL-UHFFFAOYSA-N
XLogP6.26
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.15
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate?
The IUPAC name of [5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate (CID 67425985) is [5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate?
The canonical SMILES for [5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate is O=C(O)Oc1cc(-c2cc(F)cc(Cl)c2)c(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of [5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate?
The InChIKey is NHHDUXAFQRQURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F2O4/c18-10-3-9(4-11(20)6-10)12-7-15(25-17(22)23)24-16(12)8-1-2-14(21)13(19)5-8/h1-7H,(H,22,23).
What are the key properties of [5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate?
[5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate has a molecular weight of 385.15 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-fluorophenyl)-4-(3-chloro-5-fluorophenyl)furan-2-yl] hydrogen carbonate is sourced from PubChem (CID 67425985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).