5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide

C18H16N2O5 — CID 90576963

IUPAC5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H16N2O5/c1-2-7-14-8-3-4-9-15(14)24-13-6-5-12-19-18(21)16-10-11-17(25-16)20(22)23/h2-4,8-11H,1,7,12-13H2,(H,19,21)
InChIKeyMSWXMBOGYZKSOV-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.73
Rot. Bonds7

About 5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide

5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide (PubChem CID 90576963) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide
PubChem CID90576963
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H16N2O5/c1-2-7-14-8-3-4-9-15(14)24-13-6-5-12-19-18(21)16-10-11-17(25-16)20(22)23/h2-4,8-11H,1,7,12-13H2,(H,19,21)
InChIKeyMSWXMBOGYZKSOV-UHFFFAOYSA-N
XLogP2.73
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576885
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758
4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576956
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide
CID 90576864
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide
CID 90576987
4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
CID 121131582

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide (CID 90576963) is 5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide is C=CCc1ccccc1OCC#CCNC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide?
The InChIKey is MSWXMBOGYZKSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-2-7-14-8-3-4-9-15(14)24-13-6-5-12-19-18(21)16-10-11-17(25-16)20(22)23/h2-4,8-11H,1,7,12-13H2,(H,19,21).
What are the key properties of 5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide?
5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide has a molecular weight of 340.34 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide is sourced from PubChem (CID 90576963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).