3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid

C14H11NO6 — CID 53395882

IUPAC3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2ccc(C=CC(=O)O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11NO6/c1-20-10-2-5-11(12(8-10)15(18)19)13-6-3-9(21-13)4-7-14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyQURPYTZXXALKHU-UHFFFAOYSA-N
MW289.24 g/mol
LogP2.96
Rot. Bonds5

About 3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid

3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 53395882) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is 3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
PubChem CID53395882
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2ccc(C=CC(=O)O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11NO6/c1-20-10-2-5-11(12(8-10)15(18)19)13-6-3-9(21-13)4-7-14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyQURPYTZXXALKHU-UHFFFAOYSA-N
XLogP2.96
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(4-methoxy-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 40567403
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 4910648
N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-N-methylmethanamine
CID 3674969
5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl chloride
CID 17274075
3-[5-(4-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 776100
8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 19656171
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 91675715
(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126352290
2-hydroxy-4-methoxy-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126395548
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6005479
4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126338945
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylphenol
CID 50884274

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid (CID 53395882) is 3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid is COc1ccc(-c2ccc(C=CC(=O)O)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is QURPYTZXXALKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c1-20-10-2-5-11(12(8-10)15(18)19)13-6-3-9(21-13)4-7-14(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid?
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 289.24 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 53395882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).