3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one

C18H15FO4 — CID 59724268

IUPAC3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one
SMILESCC(C)c1oc2c(O)c(O)ccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C18H15FO4/c1-9(2)17-14(10-3-5-11(19)6-4-10)15(21)12-7-8-13(20)16(22)18(12)23-17/h3-9,20,22H,1-2H3
InChIKeyCOJITEALSMSCSQ-UHFFFAOYSA-N
MW314.31 g/mol
LogP4.13
Rot. Bonds2

About 3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one

3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one (PubChem CID 59724268) has the molecular formula C18H15FO4 and a molecular weight of 314.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one
PubChem CID59724268
Molecular FormulaC18H15FO4
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Name3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one
SMILESCC(C)c1oc2c(O)c(O)ccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C18H15FO4/c1-9(2)17-14(10-3-5-11(19)6-4-10)15(21)12-7-8-13(20)16(22)18(12)23-17/h3-9,20,22H,1-2H3
InChIKeyCOJITEALSMSCSQ-UHFFFAOYSA-N
XLogP4.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

7-amino-3-(4-chlorophenyl)-8-methoxy-2-propan-2-ylchromen-4-one
CID 59724282
2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate
CID 6916023
3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate
CID 121233655
3-(3-fluoro-4-methoxyphenyl)-7-hydroxy-2-propan-2-ylchromen-4-one
CID 59724295
3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516
2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one
CID 53234761
8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride
CID 102571560
3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one
CID 69248491
4-(4-fluorophenyl)-7-hydroxy-8-methylchromen-2-one
CID 59814860
4,7,8-trihydroxy-3-methylchromen-2-one
CID 57357781
[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate
CID 86625612
[8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate
CID 2318651

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one?
The IUPAC name of 3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one (CID 59724268) is 3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one is CC(C)c1oc2c(O)c(O)ccc2c(=O)c1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one?
The InChIKey is COJITEALSMSCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO4/c1-9(2)17-14(10-3-5-11(19)6-4-10)15(21)12-7-8-13(20)16(22)18(12)23-17/h3-9,20,22H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one?
3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one has a molecular weight of 314.31 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one is sourced from PubChem (CID 59724268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).