ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate

C14H15NO7 — CID 15672998

IUPACethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate
SMILESCCOC(=O)C#CC(O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO7/c1-4-22-14(17)6-5-11(16)9-7-12(20-2)13(21-3)8-10(9)15(18)19/h7-8,11,16H,4H2,1-3H3
InChIKeyDWZQMVJHDQPVSG-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.21
Rot. Bonds5

About ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate

ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate (PubChem CID 15672998) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate.

Molecular Properties

Compound Nameethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate
PubChem CID15672998
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Nameethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate
SMILESCCOC(=O)C#CC(O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO7/c1-4-22-14(17)6-5-11(16)9-7-12(20-2)13(21-3)8-10(9)15(18)19/h7-8,11,16H,4H2,1-3H3
InChIKeyDWZQMVJHDQPVSG-UHFFFAOYSA-N
XLogP1.21
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate
CID 18697784
ethyl 4-(5-chloro-2-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358858
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358893
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate?
The IUPAC name of ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate (CID 15672998) is ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate.
What is the SMILES notation for ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate?
The canonical SMILES for ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate is CCOC(=O)C#CC(O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate?
The InChIKey is DWZQMVJHDQPVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7/c1-4-22-14(17)6-5-11(16)9-7-12(20-2)13(21-3)8-10(9)15(18)19/h7-8,11,16H,4H2,1-3H3.
What are the key properties of ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate?
ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate has a molecular weight of 309.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate is sourced from PubChem (CID 15672998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).