methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate

C17H15NO5 — CID 25243125

IUPACmethyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO5/c1-22-17(19)14(11-13-7-3-2-4-8-13)12-23-16-10-6-5-9-15(16)18(20)21/h2-11H,12H2,1H3/b14-11+
InChIKeyJDEJBXNHCKOVDM-SDNWHVSQSA-N
MW313.31 g/mol
LogP3.23
Rot. Bonds6

About methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate

methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate (PubChem CID 25243125) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate
PubChem CID25243125
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namemethyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO5/c1-22-17(19)14(11-13-7-3-2-4-8-13)12-23-16-10-6-5-9-15(16)18(20)21/h2-11H,12H2,1H3/b14-11+
InChIKeyJDEJBXNHCKOVDM-SDNWHVSQSA-N
XLogP3.23
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 ≤ 53.23
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'}

Analyze methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-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

methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide
CID 21234184
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate
CID 24773871
methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
CID 24767611
2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid
CID 115427230
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
CID 171980830
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
CID 60637868
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
triphenylstannyl 2-(2-nitrophenoxy)acetate
CID 16706573

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate (CID 25243125) is methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate?
The InChIKey is JDEJBXNHCKOVDM-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H15NO5/c1-22-17(19)14(11-13-7-3-2-4-8-13)12-23-16-10-6-5-9-15(16)18(20)21/h2-11H,12H2,1H3/b14-11+.
What are the key properties of methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate has a molecular weight of 313.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 25243125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).