2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate

C17H15NO5 — CID 139922179

IUPAC2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15NO5/c1-2-17(19)23-12-11-22-16-9-5-14(6-10-16)13-3-7-15(8-4-13)18(20)21/h2-10H,1,11-12H2
InChIKeyJVTAJLYYVDUHEL-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.37
Rot. Bonds7

About 2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate

2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate (PubChem CID 139922179) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
PubChem CID139922179
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15NO5/c1-2-17(19)23-12-11-22-16-9-5-14(6-10-16)13-3-7-15(8-4-13)18(20)21/h2-10H,1,11-12H2
InChIKeyJVTAJLYYVDUHEL-UHFFFAOYSA-N
XLogP3.37
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-[4-(4-carbonochloridoylphenyl)phenoxy]ethyl prop-2-enoate
CID 15789891
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid
CID 162702389
2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642173
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
2-[4-[4-(2-methylbutoxy)phenyl]phenoxy]ethyl prop-2-enoate
CID 20566726
2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate
CID 118934477

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate (CID 139922179) is 2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate?
The InChIKey is JVTAJLYYVDUHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-2-17(19)23-12-11-22-16-9-5-14(6-10-16)13-3-7-15(8-4-13)18(20)21/h2-10H,1,11-12H2.
What are the key properties of 2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate?
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate has a molecular weight of 313.31 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 139922179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).