(3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate

C17H15NO5 — CID 2083760

IUPAC(3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15NO5/c1-22-16-8-5-13(6-9-16)7-10-17(19)23-12-14-3-2-4-15(11-14)18(20)21/h2-11H,12H2,1H3/b10-7+
InChIKeySJIOALXXAYPXOA-JXMROGBWSA-N
MW313.31 g/mol
LogP3.36
Rot. Bonds6

About (3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate

(3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2083760) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2083760
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15NO5/c1-22-16-8-5-13(6-9-16)7-10-17(19)23-12-14-3-2-4-15(11-14)18(20)21/h2-11H,12H2,1H3/b10-7+
InChIKeySJIOALXXAYPXOA-JXMROGBWSA-N
XLogP3.36
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.36
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'}

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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 2083760) is (3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is SJIOALXXAYPXOA-JXMROGBWSA-N. The full InChI is InChI=1S/C17H15NO5/c1-22-16-8-5-13(6-9-16)7-10-17(19)23-12-14-3-2-4-15(11-14)18(20)21/h2-11H,12H2,1H3/b10-7+.
What are the key properties of (3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
(3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 313.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2083760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).