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

C22H15BrClNO4 — CID 5279451

IUPAC(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15BrClNO4/c23-18-3-1-2-4-20(18)29-17-11-5-14(6-12-17)13-19(22(27)28)25-21(26)15-7-9-16(24)10-8-15/h1-13H,(H,25,26)(H,27,28)/b19-13-
InChIKeyDESPXUZSZKORTQ-UYRXBGFRSA-N
MW472.72 g/mol
LogP5.75
Rot. Bonds6

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

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid (PubChem CID 5279451) has the molecular formula C22H15BrClNO4 and a molecular weight of 472.72 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid
PubChem CID5279451
Molecular FormulaC22H15BrClNO4
Molecular Weight472.72 g/mol
Exact Mass470.99
IUPAC Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15BrClNO4/c23-18-3-1-2-4-20(18)29-17-11-5-14(6-12-17)13-19(22(27)28)25-21(26)15-7-9-16(24)10-8-15/h1-13H,(H,25,26)(H,27,28)/b19-13-
InChIKeyDESPXUZSZKORTQ-UYRXBGFRSA-N
XLogP5.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 55.75
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)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid (CID 5279451) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid?
The InChIKey is DESPXUZSZKORTQ-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H15BrClNO4/c23-18-3-1-2-4-20(18)29-17-11-5-14(6-12-17)13-19(22(27)28)25-21(26)15-7-9-16(24)10-8-15/h1-13H,(H,25,26)(H,27,28)/b19-13-.
What are the key properties of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid?
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid has a molecular weight of 472.72 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 5279451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).