(E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid

C16H13NO5 — CID 56668355

IUPAC(E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
SMILESCOc1ccccc1/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C16H13NO5/c1-22-15-5-3-2-4-13(15)14(16(18)19)10-11-6-8-12(9-7-11)17(20)21/h2-10H,1H3,(H,18,19)/b14-10+
InChIKeyZEXNDJWNSXZPHB-GXDHUFHOSA-N
MW299.28 g/mol
LogP3.23
Rot. Bonds5

About (E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid

(E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid (PubChem CID 56668355) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is (E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
PubChem CID56668355
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name(E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
SMILESCOc1ccccc1/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C16H13NO5/c1-22-15-5-3-2-4-13(15)14(16(18)19)10-11-6-8-12(9-7-11)17(20)21/h2-10H,1H3,(H,18,19)/b14-10+
InChIKeyZEXNDJWNSXZPHB-GXDHUFHOSA-N
XLogP3.23
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid (CID 56668355) is (E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid is COc1ccccc1/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid?
The InChIKey is ZEXNDJWNSXZPHB-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13NO5/c1-22-15-5-3-2-4-13(15)14(16(18)19)10-11-6-8-12(9-7-11)17(20)21/h2-10H,1H3,(H,18,19)/b14-10+.
What are the key properties of (E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid?
(E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid has a molecular weight of 299.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 56668355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).