2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol

C30H26F2O6 — CID 157484623

IUPAC2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol
SMILESOc1ccc2c(c1)C(O)CC(c1cccc(F)c1)O2.Oc1ccc2c(c1)C(O)CC(c1cccc(F)c1)O2
InChIInChI=1S/2C15H13FO3/c2*16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h2*1-7,13,15,17-18H,8H2
InChIKeyBWOGHMQOIARSCQ-UHFFFAOYSA-N
MW520.53 g/mol
LogP6.18
Rot. Bonds2

About 2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol

2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol (PubChem CID 157484623) has the molecular formula C30H26F2O6 and a molecular weight of 520.53 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol
PubChem CID157484623
Molecular FormulaC30H26F2O6
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Name2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol
SMILESOc1ccc2c(c1)C(O)CC(c1cccc(F)c1)O2.Oc1ccc2c(c1)C(O)CC(c1cccc(F)c1)O2
InChIInChI=1S/2C15H13FO3/c2*16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h2*1-7,13,15,17-18H,8H2
InChIKeyBWOGHMQOIARSCQ-UHFFFAOYSA-N
XLogP6.18
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol?
The IUPAC name of 2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol (CID 157484623) is 2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol.
What is the SMILES notation for 2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol?
The canonical SMILES for 2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol is Oc1ccc2c(c1)C(O)CC(c1cccc(F)c1)O2.Oc1ccc2c(c1)C(O)CC(c1cccc(F)c1)O2.
What is the InChIKey of 2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol?
The InChIKey is BWOGHMQOIARSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13FO3/c2*16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h2*1-7,13,15,17-18H,8H2.
What are the key properties of 2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol?
2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol has a molecular weight of 520.53 g/mol, XLogP of 6.18, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol is sourced from PubChem (CID 157484623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).