(Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid

C22H16BrNO4 — CID 657131

IUPAC(Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-
InChIKeyWLPJLQNKCJWAFL-RGEXLXHISA-N
MW438.28 g/mol
LogP5.10
Rot. Bonds6

About (Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid

(Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid (PubChem CID 657131) has the molecular formula C22H16BrNO4 and a molecular weight of 438.28 g/mol. Its IUPAC name is (Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid
PubChem CID657131
Molecular FormulaC22H16BrNO4
Molecular Weight438.28 g/mol
Exact Mass437.03
IUPAC Name(Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-
InChIKeyWLPJLQNKCJWAFL-RGEXLXHISA-N
XLogP5.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.28
LogP ≤ 55.10
H-Bond Donors ≤ 52
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 (Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid (CID 657131) is (Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1.
What is the InChIKey of (Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is WLPJLQNKCJWAFL-RGEXLXHISA-N. The full InChI is InChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-.
What are the key properties of (Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid?
(Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 438.28 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 657131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).