(5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate

C19H17NO6 — CID 2489823

IUPAC(5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H17NO6/c1-13(21)15-7-9-18(25-2)16(11-15)12-26-19(22)10-8-14-5-3-4-6-17(14)20(23)24/h3-11H,12H2,1-2H3/b10-8+
InChIKeyFJKRYXOIVWSHKJ-CSKARUKUSA-N
MW355.35 g/mol
LogP3.56
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate

(5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2489823) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2489823
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H17NO6/c1-13(21)15-7-9-18(25-2)16(11-15)12-26-19(22)10-8-14-5-3-4-6-17(14)20(23)24/h3-11H,12H2,1-2H3/b10-8+
InChIKeyFJKRYXOIVWSHKJ-CSKARUKUSA-N
XLogP3.56
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.56
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'}

Analyze (5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 3-(3-methoxyphenyl)prop-2-enoate
CID 71954010
(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605194
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6087705
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533844
(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
CID 76859394
(2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882458
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6214037
(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794930
(E)-N-(3-acetamido-4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 33307679
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2367604

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2489823) is (5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate is COc1ccc(C(C)=O)cc1COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is FJKRYXOIVWSHKJ-CSKARUKUSA-N. The full InChI is InChI=1S/C19H17NO6/c1-13(21)15-7-9-18(25-2)16(11-15)12-26-19(22)10-8-14-5-3-4-6-17(14)20(23)24/h3-11H,12H2,1-2H3/b10-8+.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 355.35 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2489823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).