methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate

C16H21NO5 — CID 21444168

IUPACmethyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate
SMILESC/C=C/COc1ccc(C(CCC)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21NO5/c1-4-6-10-22-15-9-8-12(11-14(15)17(19)20)13(7-5-2)16(18)21-3/h4,6,8-9,11,13H,5,7,10H2,1-3H3/b6-4+
InChIKeyZMZFKEQJZLGPES-GQCTYLIASA-N
MW307.35 g/mol
LogP3.61
Rot. Bonds8

About methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate

methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate (PubChem CID 21444168) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate
PubChem CID21444168
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate
SMILESC/C=C/COc1ccc(C(CCC)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21NO5/c1-4-6-10-22-15-9-8-12(11-14(15)17(19)20)13(7-5-2)16(18)21-3/h4,6,8-9,11,13H,5,7,10H2,1-3H3/b6-4+
InChIKeyZMZFKEQJZLGPES-GQCTYLIASA-N
XLogP3.61
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate
CID 21444139
2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid
CID 21444174
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605
methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate
CID 82347086
methyl 2-(3-fluoro-4-methoxyphenyl)pentanoate
CID 112508521
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
CID 76935869
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
methyl 2-(3-ethylphenyl)pentanoate
CID 142878372
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
CID 107499202

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate?
The IUPAC name of methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate (CID 21444168) is methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate.
What is the SMILES notation for methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate?
The canonical SMILES for methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate is C/C=C/COc1ccc(C(CCC)C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate?
The InChIKey is ZMZFKEQJZLGPES-GQCTYLIASA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-6-10-22-15-9-8-12(11-14(15)17(19)20)13(7-5-2)16(18)21-3/h4,6,8-9,11,13H,5,7,10H2,1-3H3/b6-4+.
What are the key properties of methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate?
methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate has a molecular weight of 307.35 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate is sourced from PubChem (CID 21444168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).