(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid

C17H15NO6 — CID 716344

IUPAC(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO6/c1-23-16-10-12(5-9-17(19)20)4-8-15(16)24-11-13-2-6-14(7-3-13)18(21)22/h2-10H,11H2,1H3,(H,19,20)/b9-5+
InChIKeyGSOWZWOXUZXSEN-WEVVVXLNSA-N
MW329.31 g/mol
LogP3.28
Rot. Bonds7

About (E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 716344) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID716344
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO6/c1-23-16-10-12(5-9-17(19)20)4-8-15(16)24-11-13-2-6-14(7-3-13)18(21)22/h2-10H,11H2,1H3,(H,19,20)/b9-5+
InChIKeyGSOWZWOXUZXSEN-WEVVVXLNSA-N
XLogP3.28
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
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 (E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (CID 716344) is (E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is GSOWZWOXUZXSEN-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H15NO6/c1-23-16-10-12(5-9-17(19)20)4-8-15(16)24-11-13-2-6-14(7-3-13)18(21)22/h2-10H,11H2,1H3,(H,19,20)/b9-5+.
What are the key properties of (E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 329.31 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 716344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).