1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one

C18H14F2O5 — CID 164598272

IUPAC1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one
SMILESO=c1oc2cc(O)cc(F)c2c2c(F)cc(OC3CCOCC3)cc12
InChIInChI=1S/C18H14F2O5/c19-13-5-9(21)6-15-17(13)16-12(18(22)25-15)7-11(8-14(16)20)24-10-1-3-23-4-2-10/h5-8,10,21H,1-4H2
InChIKeyMDDAWVYJOMIGLC-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.49
Rot. Bonds2

About 1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one

1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one (PubChem CID 164598272) has the molecular formula C18H14F2O5 and a molecular weight of 348.30 g/mol. Its IUPAC name is 1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one.

Molecular Properties

Compound Name1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one
PubChem CID164598272
Molecular FormulaC18H14F2O5
Molecular Weight348.30 g/mol
Exact Mass348.08
IUPAC Name1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one
SMILESO=c1oc2cc(O)cc(F)c2c2c(F)cc(OC3CCOCC3)cc12
InChIInChI=1S/C18H14F2O5/c19-13-5-9(21)6-15-17(13)16-12(18(22)25-15)7-11(8-14(16)20)24-10-1-3-23-4-2-10/h5-8,10,21H,1-4H2
InChIKeyMDDAWVYJOMIGLC-UHFFFAOYSA-N
XLogP3.49
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one
CID 164598513
1-fluoro-3-hydroxy-8-(oxan-4-yloxy)-5H-phenanthridin-6-one
CID 164598605
3-hydroxy-9-(oxolan-3-yloxy)benzo[c]chromen-6-one
CID 164597973
1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one
CID 164598380
8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one
CID 167703803
8-cyclobutyloxy-9-fluoro-3-hydroxybenzo[c]chromen-6-one
CID 167646162
3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one
CID 164598391
2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one
CID 164598650
2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70655284
4-(2,6-difluoro-4-isocyanatophenoxy)oxane
CID 169354891
3-methoxy-5-[(3S)-oxolan-3-yl]oxyphenol
CID 170566550
3-[2-fluoro-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol
CID 65203029

Frequently Asked Questions

What is the IUPAC name of 1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one?
The IUPAC name of 1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one (CID 164598272) is 1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one.
What is the SMILES notation for 1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one?
The canonical SMILES for 1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one is O=c1oc2cc(O)cc(F)c2c2c(F)cc(OC3CCOCC3)cc12.
What is the InChIKey of 1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one?
The InChIKey is MDDAWVYJOMIGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O5/c19-13-5-9(21)6-15-17(13)16-12(18(22)25-15)7-11(8-14(16)20)24-10-1-3-23-4-2-10/h5-8,10,21H,1-4H2.
What are the key properties of 1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one?
1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one has a molecular weight of 348.30 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one is sourced from PubChem (CID 164598272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).