1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one

C19H14F2O4 — CID 164598380

IUPAC1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one
SMILESO=c1oc2cc(O)cc(F)c2c2c(F)cc(C34CC(CO)(C3)C4)cc12
InChIInChI=1S/C19H14F2O4/c20-12-2-9(19-5-18(6-19,7-19)8-22)1-11-15(12)16-13(21)3-10(23)4-14(16)25-17(11)24/h1-4,22-23H,5-8H2
InChIKeyGBMMOJAORAHSKT-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.34
Rot. Bonds2

About 1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one

1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one (PubChem CID 164598380) has the molecular formula C19H14F2O4 and a molecular weight of 344.31 g/mol. Its IUPAC name is 1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one.

Molecular Properties

Compound Name1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one
PubChem CID164598380
Molecular FormulaC19H14F2O4
Molecular Weight344.31 g/mol
Exact Mass344.09
IUPAC Name1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one
SMILESO=c1oc2cc(O)cc(F)c2c2c(F)cc(C34CC(CO)(C3)C4)cc12
InChIInChI=1S/C19H14F2O4/c20-12-2-9(19-5-18(6-19,7-19)8-22)1-11-15(12)16-13(21)3-10(23)4-14(16)25-17(11)24/h1-4,22-23H,5-8H2
InChIKeyGBMMOJAORAHSKT-UHFFFAOYSA-N
XLogP3.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one
CID 167703803
1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one
CID 164598502
1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one
CID 164598272
1-fluoro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one
CID 164598513
3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-5H-phenanthridin-6-one
CID 164597940
9-fluoro-8-(1-fluoroethyl)-3-hydroxybenzo[c]chromen-6-one
CID 167675940
(E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 118737797
CID 153050234
CID 153050234
3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one
CID 164597280
6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one
CID 11737608
8-cyclobutyloxy-9-fluoro-3-hydroxybenzo[c]chromen-6-one
CID 167646162
7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
CID 58676736

Frequently Asked Questions

What is the IUPAC name of 1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one?
The IUPAC name of 1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one (CID 164598380) is 1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one.
What is the SMILES notation for 1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one?
The canonical SMILES for 1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one is O=c1oc2cc(O)cc(F)c2c2c(F)cc(C34CC(CO)(C3)C4)cc12.
What is the InChIKey of 1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one?
The InChIKey is GBMMOJAORAHSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2O4/c20-12-2-9(19-5-18(6-19,7-19)8-22)1-11-15(12)16-13(21)3-10(23)4-14(16)25-17(11)24/h1-4,22-23H,5-8H2.
What are the key properties of 1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one?
1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one has a molecular weight of 344.31 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one is sourced from PubChem (CID 164598380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).