ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate

C12H13NO5 — CID 124637865

IUPACethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO5/c1-2-18-12(15)8-7-11(14)9-3-5-10(6-4-9)13(16)17/h3-8,11,14H,2H2,1H3/b8-7+/t11-/m1/s1
InChIKeyYLUMDDCPMFKSKH-WSKFYRRCSA-N
MW251.24 g/mol
LogP1.75
Rot. Bonds5

About ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate

ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate (PubChem CID 124637865) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
PubChem CID124637865
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO5/c1-2-18-12(15)8-7-11(14)9-3-5-10(6-4-9)13(16)17/h3-8,11,14H,2H2,1H3/b8-7+/t11-/m1/s1
InChIKeyYLUMDDCPMFKSKH-WSKFYRRCSA-N
XLogP1.75
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate
CID 15325386
2-[2-[4-hydroxy-4-(4-nitrophenyl)but-2-enoyl]oxycarbonyl-4-methoxyphenyl]acetic acid
CID 57215100

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate?
The IUPAC name of ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate (CID 124637865) is ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate is CCOC(=O)/C=C/[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate?
The InChIKey is YLUMDDCPMFKSKH-WSKFYRRCSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-18-12(15)8-7-11(14)9-3-5-10(6-4-9)13(16)17/h3-8,11,14H,2H2,1H3/b8-7+/t11-/m1/s1.
What are the key properties of ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate?
ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate has a molecular weight of 251.24 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate is sourced from PubChem (CID 124637865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).