3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one

C19H17FN2O5 — CID 126814445

IUPAC3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(N2CCOCC2)c(F)c1)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17FN2O5/c20-15-11-13(1-4-16(15)21-7-9-27-10-8-21)2-5-18(23)14-3-6-19(24)17(12-14)22(25)26/h1-6,11-12,24H,7-10H2
InChIKeyTZSLDMMSCJUEKU-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.17
Rot. Bonds5

About 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one

3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 126814445) has the molecular formula C19H17FN2O5 and a molecular weight of 372.35 g/mol. Its IUPAC name is 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
PubChem CID126814445
Molecular FormulaC19H17FN2O5
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(N2CCOCC2)c(F)c1)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17FN2O5/c20-15-11-13(1-4-16(15)21-7-9-27-10-8-21)2-5-18(23)14-3-6-19(24)17(12-14)22(25)26/h1-6,11-12,24H,7-10H2
InChIKeyTZSLDMMSCJUEKU-UHFFFAOYSA-N
XLogP3.17
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 8684941
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8684914
(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 8684945
3-(4-hydroxy-3-nitrophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 78574200
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one
CID 8684909
4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 6216613
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6154355
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
(E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one
CID 52683107
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8684982
1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 4815851

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one (CID 126814445) is 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(N2CCOCC2)c(F)c1)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is TZSLDMMSCJUEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5/c20-15-11-13(1-4-16(15)21-7-9-27-10-8-21)2-5-18(23)14-3-6-19(24)17(12-14)22(25)26/h1-6,11-12,24H,7-10H2.
What are the key properties of 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 372.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 126814445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).