8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one

C20H16F2O3 — CID 167703803

IUPAC8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one
SMILESCCC12CC(c3cc(F)c4c(c3)c(=O)oc3cc(O)cc(F)c34)(C1)C2
InChIInChI=1S/C20H16F2O3/c1-2-19-7-20(8-19,9-19)10-3-12-16(13(21)4-10)17-14(22)5-11(23)6-15(17)25-18(12)24/h3-6,23H,2,7-9H2,1H3
InChIKeyVPJUUGKGZUKOTQ-UHFFFAOYSA-N
MW342.34 g/mol
LogP4.76
Rot. Bonds2

About 8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one

8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one (PubChem CID 167703803) has the molecular formula C20H16F2O3 and a molecular weight of 342.34 g/mol. Its IUPAC name is 8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one
PubChem CID167703803
Molecular FormulaC20H16F2O3
Molecular Weight342.34 g/mol
Exact Mass342.11
IUPAC Name8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one
SMILESCCC12CC(c3cc(F)c4c(c3)c(=O)oc3cc(O)cc(F)c34)(C1)C2
InChIInChI=1S/C20H16F2O3/c1-2-19-7-20(8-19,9-19)10-3-12-16(13(21)4-10)17-14(22)5-11(23)6-15(17)25-18(12)24/h3-6,23H,2,7-9H2,1H3
InChIKeyVPJUUGKGZUKOTQ-UHFFFAOYSA-N
XLogP4.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one
CID 164598380
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-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one
CID 164597280
3-ethyl-4,5-difluorophenol
CID 147335111
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
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
3,7-dihydroxy-1-methylbenzo[c]chromen-6-one
CID 11687367
4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one
CID 174863098
8-butyl-3-hydroxybenzo[c]chromen-6-one
CID 167552509

Frequently Asked Questions

What is the IUPAC name of 8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one?
The IUPAC name of 8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one (CID 167703803) is 8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one.
What is the SMILES notation for 8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one?
The canonical SMILES for 8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one is CCC12CC(c3cc(F)c4c(c3)c(=O)oc3cc(O)cc(F)c34)(C1)C2.
What is the InChIKey of 8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one?
The InChIKey is VPJUUGKGZUKOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O3/c1-2-19-7-20(8-19,9-19)10-3-12-16(13(21)4-10)17-14(22)5-11(23)6-15(17)25-18(12)24/h3-6,23H,2,7-9H2,1H3.
What are the key properties of 8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one?
8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one has a molecular weight of 342.34 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one is sourced from PubChem (CID 167703803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).