methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate

C19H14N2O4 — CID 54059907

IUPACmethyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate
SMILESCOC(=O)C=C(C=Cc1ccc([N+](=O)[O-])cc1)c1cccc(C#N)c1
InChIInChI=1S/C19H14N2O4/c1-25-19(22)12-17(16-4-2-3-15(11-16)13-20)8-5-14-6-9-18(10-7-14)21(23)24/h2-12H,1H3
InChIKeyLYYBBLIGHNTXHZ-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.74
Rot. Bonds5

About methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate

methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate (PubChem CID 54059907) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate
PubChem CID54059907
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Namemethyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate
SMILESCOC(=O)C=C(C=Cc1ccc([N+](=O)[O-])cc1)c1cccc(C#N)c1
InChIInChI=1S/C19H14N2O4/c1-25-19(22)12-17(16-4-2-3-15(11-16)13-20)8-5-14-6-9-18(10-7-14)21(23)24/h2-12H,1H3
InChIKeyLYYBBLIGHNTXHZ-UHFFFAOYSA-N
XLogP3.74
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.74
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 52643830
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
CID 91622412
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39115388
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
CID 75891011

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate?
The IUPAC name of methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate (CID 54059907) is methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate?
The canonical SMILES for methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate is COC(=O)C=C(C=Cc1ccc([N+](=O)[O-])cc1)c1cccc(C#N)c1.
What is the InChIKey of methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate?
The InChIKey is LYYBBLIGHNTXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-25-19(22)12-17(16-4-2-3-15(11-16)13-20)8-5-14-6-9-18(10-7-14)21(23)24/h2-12H,1H3.
What are the key properties of methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate?
methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate has a molecular weight of 334.33 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate is sourced from PubChem (CID 54059907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).