[3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate

C16H13NO5 — CID 132783195

IUPAC[3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13NO5/c1-11(2)16(18)22-15-5-3-4-14(10-15)21-13-8-6-12(7-9-13)17(19)20/h3-10H,1H2,2H3
InChIKeyYPTLCEWUWGGRPO-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.87
Rot. Bonds5

About [3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate

[3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate (PubChem CID 132783195) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate
PubChem CID132783195
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name[3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13NO5/c1-11(2)16(18)22-15-5-3-4-14(10-15)21-13-8-6-12(7-9-13)17(19)20/h3-10H,1H2,2H3
InChIKeyYPTLCEWUWGGRPO-UHFFFAOYSA-N
XLogP3.87
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739254
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
3-(4-nitrophenoxy)benzoate
CID 3680439
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
1-chloro-3-(4-nitrophenoxy)benzene
CID 16815
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
[3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126186558
[3-[(E)-2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 155004805
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate (CID 132783195) is [3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate?
The InChIKey is YPTLCEWUWGGRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-11(2)16(18)22-15-5-3-4-14(10-15)21-13-8-6-12(7-9-13)17(19)20/h3-10H,1H2,2H3.
What are the key properties of [3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate?
[3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 299.28 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 132783195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).