prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate

C19H17NO5 — CID 91685568

IUPACprop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H17NO5/c1-2-12-24-19(21)11-8-15-4-3-5-18(13-15)25-14-16-6-9-17(10-7-16)20(22)23/h2-11,13H,1,12,14H2/b11-8+
InChIKeyVOAYFOXGCPFPHC-DHZHZOJOSA-N
MW339.35 g/mol
LogP3.92
Rot. Bonds8

About prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate

prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91685568) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91685568
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Nameprop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H17NO5/c1-2-12-24-19(21)11-8-15-4-3-5-18(13-15)25-14-16-6-9-17(10-7-16)20(22)23/h2-11,13H,1,12,14H2/b11-8+
InChIKeyVOAYFOXGCPFPHC-DHZHZOJOSA-N
XLogP3.92
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91684908
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598
prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91684590
(4-nitrophenyl)methyl prop-2-enyl carbonate
CID 66609999
2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9106962
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2092492
methyl (E)-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685549
2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 126394548
2-(4-nitrophenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4525378

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate (CID 91685568) is prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate is C=CCOC(=O)/C=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is VOAYFOXGCPFPHC-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H17NO5/c1-2-12-24-19(21)11-8-15-4-3-5-18(13-15)25-14-16-6-9-17(10-7-16)20(22)23/h2-11,13H,1,12,14H2/b11-8+.
What are the key properties of prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate?
prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 339.35 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91685568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).