(4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one

C14H17NO5 — CID 144958620

IUPAC(4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one
SMILESC=C(OCC)C(=O)[C@@H](C)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO5/c1-5-20-10(3)14(16)9(2)12-7-6-11(19-4)8-13(12)15(17)18/h6-9H,3,5H2,1-2,4H3/t9-/m0/s1
InChIKeyXHWRDUCJEPPUGE-VIFPVBQESA-N
MW279.29 g/mol
LogP2.83
Rot. Bonds7

About (4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one

(4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one (PubChem CID 144958620) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one.

Molecular Properties

Compound Name(4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one
PubChem CID144958620
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one
SMILESC=C(OCC)C(=O)[C@@H](C)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO5/c1-5-20-10(3)14(16)9(2)12-7-6-11(19-4)8-13(12)15(17)18/h6-9H,3,5H2,1-2,4H3/t9-/m0/s1
InChIKeyXHWRDUCJEPPUGE-VIFPVBQESA-N
XLogP2.83
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
CID 72943160
3-(4-methoxy-2-nitrophenyl)pentan-2-one
CID 55161989
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
CID 59504548
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
CID 171873010
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890

Frequently Asked Questions

What is the IUPAC name of (4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one?
The IUPAC name of (4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one (CID 144958620) is (4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one.
What is the SMILES notation for (4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one?
The canonical SMILES for (4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one is C=C(OCC)C(=O)[C@@H](C)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of (4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one?
The InChIKey is XHWRDUCJEPPUGE-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17NO5/c1-5-20-10(3)14(16)9(2)12-7-6-11(19-4)8-13(12)15(17)18/h6-9H,3,5H2,1-2,4H3/t9-/m0/s1.
What are the key properties of (4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one?
(4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one has a molecular weight of 279.29 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one is sourced from PubChem (CID 144958620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).