(2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate

C17H15NO4 — CID 7882458

IUPAC(2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15NO4/c1-13-5-4-6-14(11-13)9-10-17(19)22-12-15-7-2-3-8-16(15)18(20)21/h2-11H,12H2,1H3/b10-9+
InChIKeyWQDQGKFEWVZAFM-MDZDMXLPSA-N
MW297.31 g/mol
LogP3.66
Rot. Bonds5

About (2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate

(2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 7882458) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID7882458
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15NO4/c1-13-5-4-6-14(11-13)9-10-17(19)22-12-15-7-2-3-8-16(15)18(20)21/h2-11H,12H2,1H3/b10-9+
InChIKeyWQDQGKFEWVZAFM-MDZDMXLPSA-N
XLogP3.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitrophenyl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690137
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605194
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2489823
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8575638
[2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 16616742
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812129
2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 78832150
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of (2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate (CID 7882458) is (2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for (2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for (2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)OCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is WQDQGKFEWVZAFM-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15NO4/c1-13-5-4-6-14(11-13)9-10-17(19)22-12-15-7-2-3-8-16(15)18(20)21/h2-11H,12H2,1H3/b10-9+.
What are the key properties of (2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate?
(2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 297.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7882458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).