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

C16H15NO6 — CID 91675688

IUPACethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(OC)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C16H15NO6/c1-3-22-16(18)9-6-12-5-8-14(23-12)11-4-7-15(21-2)13(10-11)17(19)20/h4-10H,3H2,1-2H3/b9-6+
InChIKeyYYYQLPYYZPTPDV-RMKNXTFCSA-N
MW317.30 g/mol
LogP3.44
Rot. Bonds6

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

ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate (PubChem CID 91675688) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
PubChem CID91675688
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Nameethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(OC)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C16H15NO6/c1-3-22-16(18)9-6-12-5-8-14(23-12)11-4-7-15(21-2)13(10-11)17(19)20/h4-10H,3H2,1-2H3/b9-6+
InChIKeyYYYQLPYYZPTPDV-RMKNXTFCSA-N
XLogP3.44
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675687
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
ethyl (E)-3-[5-(4-bromo-3-methylphenyl)furan-2-yl]prop-2-enoate
CID 91675625
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2902849
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 50882525
ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 87239785
ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
CID 70587765
(E)-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91675678
ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate
CID 169333360
2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid
CID 16959797
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate (CID 91675688) is ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2ccc(OC)c([N+](=O)[O-])c2)o1.
What is the InChIKey of ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is YYYQLPYYZPTPDV-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H15NO6/c1-3-22-16(18)9-6-12-5-8-14(23-12)11-4-7-15(21-2)13(10-11)17(19)20/h4-10H,3H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate?
ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 317.30 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 91675688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).