(E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid

C24H19BrClNO4 — CID 22148260

IUPAC(E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid
SMILESO=C(CCc1ccc(Cl)cc1)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C24H19BrClNO4/c25-20-3-1-2-4-22(20)31-19-12-7-17(8-13-19)15-21(24(29)30)27-23(28)14-9-16-5-10-18(26)11-6-16/h1-8,10-13,15H,9,14H2,(H,27,28)(H,29,30)/b21-15+
InChIKeyYUBHYLSDKOBLSA-RCCKNPSSSA-N
MW500.78 g/mol
LogP6.07
Rot. Bonds8

About (E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid

(E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid (PubChem CID 22148260) has the molecular formula C24H19BrClNO4 and a molecular weight of 500.78 g/mol. Its IUPAC name is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid
PubChem CID22148260
Molecular FormulaC24H19BrClNO4
Molecular Weight500.78 g/mol
Exact Mass499.02
IUPAC Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid
SMILESO=C(CCc1ccc(Cl)cc1)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C24H19BrClNO4/c25-20-3-1-2-4-22(20)31-19-12-7-17(8-13-19)15-21(24(29)30)27-23(28)14-9-16-5-10-18(26)11-6-16/h1-8,10-13,15H,9,14H2,(H,27,28)(H,29,30)/b21-15+
InChIKeyYUBHYLSDKOBLSA-RCCKNPSSSA-N
XLogP6.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 56.07
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 (E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid (CID 22148260) is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid is O=C(CCc1ccc(Cl)cc1)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid?
The InChIKey is YUBHYLSDKOBLSA-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H19BrClNO4/c25-20-3-1-2-4-22(20)31-19-12-7-17(8-13-19)15-21(24(29)30)27-23(28)14-9-16-5-10-18(26)11-6-16/h1-8,10-13,15H,9,14H2,(H,27,28)(H,29,30)/b21-15+.
What are the key properties of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid?
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid has a molecular weight of 500.78 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid is sourced from PubChem (CID 22148260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).