(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one

C15H11FO3 — CID 122707388

IUPAC(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C\c1ccc(O)c(O)c1)c1ccc(F)cc1
InChIInChI=1S/C15H11FO3/c16-12-5-3-11(4-6-12)13(17)7-1-10-2-8-14(18)15(19)9-10/h1-9,18-19H/b7-1-
InChIKeyMXNAIWDDCSLUPI-XFSBKJJWSA-N
MW258.25 g/mol
LogP3.13
Rot. Bonds3

About (Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one

(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 122707388) has the molecular formula C15H11FO3 and a molecular weight of 258.25 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID122707388
Molecular FormulaC15H11FO3
Molecular Weight258.25 g/mol
Exact Mass258.07
IUPAC Name(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C\c1ccc(O)c(O)c1)c1ccc(F)cc1
InChIInChI=1S/C15H11FO3/c16-12-5-3-11(4-6-12)13(17)7-1-10-2-8-14(18)15(19)9-10/h1-9,18-19H/b7-1-
InChIKeyMXNAIWDDCSLUPI-XFSBKJJWSA-N
XLogP3.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 14977361
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide
CID 53392991
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
(E)-3-[3-(4-fluorophenyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 57390960
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 8856238
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one (CID 122707388) is (Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C\c1ccc(O)c(O)c1)c1ccc(F)cc1.
What is the InChIKey of (Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is MXNAIWDDCSLUPI-XFSBKJJWSA-N. The full InChI is InChI=1S/C15H11FO3/c16-12-5-3-11(4-6-12)13(17)7-1-10-2-8-14(18)15(19)9-10/h1-9,18-19H/b7-1-.
What are the key properties of (Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 258.25 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 122707388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).