prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate

C17H13NO5 — CID 91675697

IUPACprop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C17H13NO5/c1-3-11-22-17(19)10-8-13-7-9-16(23-13)14-5-4-6-15(12(14)2)18(20)21/h1,4-10H,11H2,2H3/b10-8+
InChIKeyYIYBHVGKZGFYPN-CSKARUKUSA-N
MW311.29 g/mol
LogP3.35
Rot. Bonds5

About prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate

prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate (PubChem CID 91675697) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
PubChem CID91675697
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Nameprop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C17H13NO5/c1-3-11-22-17(19)10-8-13-7-9-16(23-13)14-5-4-6-15(12(14)2)18(20)21/h1,4-10H,11H2,2H3/b10-8+
InChIKeyYIYBHVGKZGFYPN-CSKARUKUSA-N
XLogP3.35
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.35
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

(E)-N-hydroxy-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91678271
prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate
CID 91675597
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one
CID 114003688
1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 874866
ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675688
N-(2-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 872614
[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]methanamine
CID 65179785
2-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126171058
prop-2-ynyl 5-(4-methyl-2-nitrophenyl)furan-2-carboxylate
CID 95911137
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
CID 17050535
4-acetamido-N-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5236886

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate (CID 91675697) is prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate is C#CCOC(=O)/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2C)o1.
What is the InChIKey of prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is YIYBHVGKZGFYPN-CSKARUKUSA-N. The full InChI is InChI=1S/C17H13NO5/c1-3-11-22-17(19)10-8-13-7-9-16(23-13)14-5-4-6-15(12(14)2)18(20)21/h1,4-10H,11H2,2H3/b10-8+.
What are the key properties of prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate?
prop-2-ynyl (E)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 311.29 g/mol, XLogP of 3.35, 5 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-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 91675697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).