(E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one

C17H15ClN4O4 — CID 52683107

IUPAC(E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cnc(N2CCOCC2)nc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN4O4/c18-14-3-2-13(9-15(14)22(24)25)16(23)4-1-12-10-19-17(20-11-12)21-5-7-26-8-6-21/h1-4,9-11H,5-8H2/b4-1+
InChIKeyCNSTZODIEYYNGF-DAFODLJHSA-N
MW374.78 g/mol
LogP2.77
Rot. Bonds5

About (E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one

(E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one (PubChem CID 52683107) has the molecular formula C17H15ClN4O4 and a molecular weight of 374.78 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one
PubChem CID52683107
Molecular FormulaC17H15ClN4O4
Molecular Weight374.78 g/mol
Exact Mass374.08
IUPAC Name(E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cnc(N2CCOCC2)nc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN4O4/c18-14-3-2-13(9-15(14)22(24)25)16(23)4-1-12-10-19-17(20-11-12)21-5-7-26-8-6-21/h1-4,9-11H,5-8H2/b4-1+
InChIKeyCNSTZODIEYYNGF-DAFODLJHSA-N
XLogP2.77
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 126814445
1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4644642
3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 3291711
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52614187
4-[5-[2-(5-nitro-2-pyridinyl)ethenyl]pyrimidin-2-yl]morpholine
CID 127265068
1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4559641
3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 71852414
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6154355
(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 51124226
(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
CID 53376429
4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide
CID 4824096
4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
CID 17220891

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one (CID 52683107) is (E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one is O=C(/C=C/c1cnc(N2CCOCC2)nc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one?
The InChIKey is CNSTZODIEYYNGF-DAFODLJHSA-N. The full InChI is InChI=1S/C17H15ClN4O4/c18-14-3-2-13(9-15(14)22(24)25)16(23)4-1-12-10-19-17(20-11-12)21-5-7-26-8-6-21/h1-4,9-11H,5-8H2/b4-1+.
What are the key properties of (E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one?
(E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 374.78 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 52683107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).