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

C19H15NO5 — CID 91684590

IUPACprop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H15NO5/c1-2-13-24-19(21)12-7-15-5-10-18(11-6-15)25-14-16-3-8-17(9-4-16)20(22)23/h1,3-12H,13-14H2/b12-7+
InChIKeyFPQLXRFZPLUIPI-KPKJPENVSA-N
MW337.33 g/mol
LogP3.36
Rot. Bonds7

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

prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91684590) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91684590
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Nameprop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H15NO5/c1-2-13-24-19(21)12-7-15-5-10-18(11-6-15)25-14-16-3-8-17(9-4-16)20(22)23/h1,3-12H,13-14H2/b12-7+
InChIKeyFPQLXRFZPLUIPI-KPKJPENVSA-N
XLogP3.36
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.36
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 14030026
(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
CID 175471707
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
CID 5027700
prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91685568
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
(4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 98469177
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 132584465
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994154
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate (CID 91684590) is prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate is C#CCOC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is FPQLXRFZPLUIPI-KPKJPENVSA-N. The full InChI is InChI=1S/C19H15NO5/c1-2-13-24-19(21)12-7-15-5-10-18(11-6-15)25-14-16-3-8-17(9-4-16)20(22)23/h1,3-12H,13-14H2/b12-7+.
What are the key properties of prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate?
prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 337.33 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91684590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).