3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one

C16H13FO3 — CID 7307869

IUPAC3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(O)c(C(=O)C=C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H13FO3/c1-10-2-7-14(18)13(8-10)16(20)9-15(19)11-3-5-12(17)6-4-11/h2-9,18-19H,1H3
InChIKeyPGZYKGIEPLITCW-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.62
Rot. Bonds3

About 3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one

3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 7307869) has the molecular formula C16H13FO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
PubChem CID7307869
Molecular FormulaC16H13FO3
Molecular Weight272.28 g/mol
Exact Mass272.08
IUPAC Name3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(O)c(C(=O)C=C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H13FO3/c1-10-2-7-14(18)13(8-10)16(20)9-15(19)11-3-5-12(17)6-4-11/h2-9,18-19H,1H3
InChIKeyPGZYKGIEPLITCW-UHFFFAOYSA-N
XLogP3.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-3-(2-hydroxy-5-methylphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 7059682
methyl 4-[1-hydroxy-3-(2-hydroxy-5-trimethylsilylphenyl)-3-oxoprop-1-enyl]benzoate
CID 67558861
(Z)-1-(2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25243927
(E)-1-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 13145088
(E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enenitrile
CID 155671839
(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate
CID 173043191
1-(2-fluoro-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780792
4-(2-hydroxy-5-methylbenzoyl)benzaldehyde
CID 143547610
methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate
CID 82550154
4-[(Z)-1-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 6440834
4-fluoro-N-[1-(2-hydroxy-5-methylbenzoyl)piperidin-4-yl]benzamide
CID 32507439

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one (CID 7307869) is 3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one is Cc1ccc(O)c(C(=O)C=C(O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is PGZYKGIEPLITCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3/c1-10-2-7-14(18)13(8-10)16(20)9-15(19)11-3-5-12(17)6-4-11/h2-9,18-19H,1H3.
What are the key properties of 3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 272.28 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 7307869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).