ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate

C15H19NO6 — CID 70969404

IUPACethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
SMILESCCCCOc1cccc(/C=C(\O)C(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C15H19NO6/c1-3-5-9-22-13-8-6-7-11(14(13)16(19)20)10-12(17)15(18)21-4-2/h6-8,10,17H,3-5,9H2,1-2H3/b12-10-
InChIKeyNIFBJEDAXHDUJP-BENRWUELSA-N
MW309.32 g/mol
LogP3.24
Rot. Bonds8

About ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate

ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate (PubChem CID 70969404) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
PubChem CID70969404
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Nameethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
SMILESCCCCOc1cccc(/C=C(\O)C(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C15H19NO6/c1-3-5-9-22-13-8-6-7-11(14(13)16(19)20)10-12(17)15(18)21-4-2/h6-8,10,17H,3-5,9H2,1-2H3/b12-10-
InChIKeyNIFBJEDAXHDUJP-BENRWUELSA-N
XLogP3.24
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

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ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
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ethyl (Z)-3-(2-bromophenyl)-2-hydroxyprop-2-enoate
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ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
[3-(2-methoxyethoxy)-2-nitrophenyl] carbamate
CID 175523343
2-(2-nitro-3-propoxyphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate (CID 70969404) is ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate is CCCCOc1cccc(/C=C(\O)C(=O)OCC)c1[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate?
The InChIKey is NIFBJEDAXHDUJP-BENRWUELSA-N. The full InChI is InChI=1S/C15H19NO6/c1-3-5-9-22-13-8-6-7-11(14(13)16(19)20)10-12(17)15(18)21-4-2/h6-8,10,17H,3-5,9H2,1-2H3/b12-10-.
What are the key properties of ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate?
ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate has a molecular weight of 309.32 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate is sourced from PubChem (CID 70969404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).