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

C22H14BrF2NO4 — CID 5279454

IUPAC(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H14BrF2NO4/c23-17-3-1-2-4-20(17)30-15-8-5-13(6-9-15)11-19(22(28)29)26-21(27)16-10-7-14(24)12-18(16)25/h1-12H,(H,26,27)(H,28,29)/b19-11-
InChIKeyBWRYIJCJVJMYOZ-ODLFYWEKSA-N
MW474.26 g/mol
LogP5.38
Rot. Bonds6

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

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid (PubChem CID 5279454) has the molecular formula C22H14BrF2NO4 and a molecular weight of 474.26 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid
PubChem CID5279454
Molecular FormulaC22H14BrF2NO4
Molecular Weight474.26 g/mol
Exact Mass473.01
IUPAC Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H14BrF2NO4/c23-17-3-1-2-4-20(17)30-15-8-5-13(6-9-15)11-19(22(28)29)26-21(27)16-10-7-14(24)12-18(16)25/h1-12H,(H,26,27)(H,28,29)/b19-11-
InChIKeyBWRYIJCJVJMYOZ-ODLFYWEKSA-N
XLogP5.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.26
LogP ≤ 55.38
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-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid (CID 5279454) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(F)cc1F.
What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid?
The InChIKey is BWRYIJCJVJMYOZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H14BrF2NO4/c23-17-3-1-2-4-20(17)30-15-8-5-13(6-9-15)11-19(22(28)29)26-21(27)16-10-7-14(24)12-18(16)25/h1-12H,(H,26,27)(H,28,29)/b19-11-.
What are the key properties of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid?
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid has a molecular weight of 474.26 g/mol, XLogP of 5.38, 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-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 5279454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).