prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate

C17H15NO6 — CID 91675687

IUPACprop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1ccc(-c2ccc(OC)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H15NO6/c1-3-10-23-17(19)9-6-13-5-8-15(24-13)12-4-7-16(22-2)14(11-12)18(20)21/h3-9,11H,1,10H2,2H3/b9-6+
InChIKeyOFKBCRGMORKRGY-RMKNXTFCSA-N
MW329.31 g/mol
LogP3.61
Rot. Bonds7

About prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate

prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate (PubChem CID 91675687) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
PubChem CID91675687
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Nameprop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1ccc(-c2ccc(OC)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H15NO6/c1-3-10-23-17(19)9-6-13-5-8-15(24-13)12-4-7-16(22-2)14(11-12)18(20)21/h3-9,11H,1,10H2,2H3/b9-6+
InChIKeyOFKBCRGMORKRGY-RMKNXTFCSA-N
XLogP3.61
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675688
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2902849
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
(5E)-5-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6114447
(E)-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91675678
2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid
CID 16959797
1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 2914905
3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 3530863
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 5350565
ethyl (E)-3-[5-(4-bromo-3-methylphenyl)furan-2-yl]prop-2-enoate
CID 91675625
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5031044

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate (CID 91675687) is prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate is C=CCOC(=O)/C=C/c1ccc(-c2ccc(OC)c([N+](=O)[O-])c2)o1.
What is the InChIKey of prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is OFKBCRGMORKRGY-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H15NO6/c1-3-10-23-17(19)9-6-13-5-8-15(24-13)12-4-7-16(22-2)14(11-12)18(20)21/h3-9,11H,1,10H2,2H3/b9-6+.
What are the key properties of prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate?
prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 329.31 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 91675687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).