(E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one

C15H8Cl2FNO4 — CID 9042282

IUPAC(E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H8Cl2FNO4/c16-9-3-4-10(18)15(17)14(9)13(21)6-2-8-1-5-12(20)11(7-8)19(22)23/h1-7,20H/b6-2+
InChIKeyULPRCCFXHBTZGG-QHHAFSJGSA-N
MW356.14 g/mol
LogP4.64
Rot. Bonds4

About (E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one

(E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 9042282) has the molecular formula C15H8Cl2FNO4 and a molecular weight of 356.14 g/mol. Its IUPAC name is (E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
PubChem CID9042282
Molecular FormulaC15H8Cl2FNO4
Molecular Weight356.14 g/mol
Exact Mass354.98
IUPAC Name(E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H8Cl2FNO4/c16-9-3-4-10(18)15(17)14(9)13(21)6-2-8-1-5-12(20)11(7-8)19(22)23/h1-7,20H/b6-2+
InChIKeyULPRCCFXHBTZGG-QHHAFSJGSA-N
XLogP4.64
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9042285
3-(4-hydroxy-3-nitrophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 78574200
3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 4820202
1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 4815851
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
sodium 3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 76951331
(1E,6E)-1-(4-hydroxy-3-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554736
2-nitro-4-[(E)-prop-1-enyl]phenol
CID 163947820
(E)-3-(4-chlorophenyl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 6081182
3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 4512953
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 9040214
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one (CID 9042282) is (E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of (E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is ULPRCCFXHBTZGG-QHHAFSJGSA-N. The full InChI is InChI=1S/C15H8Cl2FNO4/c16-9-3-4-10(18)15(17)14(9)13(21)6-2-8-1-5-12(20)11(7-8)19(22)23/h1-7,20H/b6-2+.
What are the key properties of (E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
(E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 356.14 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 9042282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).