(E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid

C16H10BrNO3 — CID 43364862

IUPAC(E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid
SMILESN#Cc1ccccc1Oc1cc(Br)ccc1/C=C/C(=O)O
InChIInChI=1S/C16H10BrNO3/c17-13-7-5-11(6-8-16(19)20)15(9-13)21-14-4-2-1-3-12(14)10-18/h1-9H,(H,19,20)/b8-6+
InChIKeyPOBNKJCPDGUCLR-SOFGYWHQSA-N
MW344.16 g/mol
LogP4.21
Rot. Bonds4

About (E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid

(E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid (PubChem CID 43364862) has the molecular formula C16H10BrNO3 and a molecular weight of 344.16 g/mol. Its IUPAC name is (E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid
PubChem CID43364862
Molecular FormulaC16H10BrNO3
Molecular Weight344.16 g/mol
Exact Mass342.98
IUPAC Name(E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid
SMILESN#Cc1ccccc1Oc1cc(Br)ccc1/C=C/C(=O)O
InChIInChI=1S/C16H10BrNO3/c17-13-7-5-11(6-8-16(19)20)15(9-13)21-14-4-2-1-3-12(14)10-18/h1-9H,(H,19,20)/b8-6+
InChIKeyPOBNKJCPDGUCLR-SOFGYWHQSA-N
XLogP4.21
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid (CID 43364862) is (E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid is N#Cc1ccccc1Oc1cc(Br)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is POBNKJCPDGUCLR-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H10BrNO3/c17-13-7-5-11(6-8-16(19)20)15(9-13)21-14-4-2-1-3-12(14)10-18/h1-9H,(H,19,20)/b8-6+.
What are the key properties of (E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 344.16 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43364862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).