(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid

C24H20BrNO5 — CID 22148164

IUPAC(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid
SMILESCCOc1ccccc1C(=O)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C24H20BrNO5/c1-2-30-21-9-5-3-7-18(21)23(27)26-20(24(28)29)15-16-11-13-17(14-12-16)31-22-10-6-4-8-19(22)25/h3-15H,2H2,1H3,(H,26,27)(H,28,29)/b20-15+
InChIKeyMVEDXTHVFWWKAF-HMMYKYKNSA-N
MW482.33 g/mol
LogP5.50
Rot. Bonds8

About (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid

(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid (PubChem CID 22148164) has the molecular formula C24H20BrNO5 and a molecular weight of 482.33 g/mol. Its IUPAC name is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid
PubChem CID22148164
Molecular FormulaC24H20BrNO5
Molecular Weight482.33 g/mol
Exact Mass481.05
IUPAC Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid
SMILESCCOc1ccccc1C(=O)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C24H20BrNO5/c1-2-30-21-9-5-3-7-18(21)23(27)26-20(24(28)29)15-16-11-13-17(14-12-16)31-22-10-6-4-8-19(22)25/h3-15H,2H2,1H3,(H,26,27)(H,28,29)/b20-15+
InChIKeyMVEDXTHVFWWKAF-HMMYKYKNSA-N
XLogP5.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.33
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
CID 22148447
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid
CID 22148057
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(pentanoylamino)prop-2-enoic acid
CID 22148208
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid
CID 22148475
ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate
CID 22148356
3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid
CID 76843388
3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
CID 6321106
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
CID 22148162
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
CID 58631676
N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22148222
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid
CID 58631687

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid (CID 22148164) is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid is CCOc1ccccc1C(=O)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid?
The InChIKey is MVEDXTHVFWWKAF-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H20BrNO5/c1-2-30-21-9-5-3-7-18(21)23(27)26-20(24(28)29)15-16-11-13-17(14-12-16)31-22-10-6-4-8-19(22)25/h3-15H,2H2,1H3,(H,26,27)(H,28,29)/b20-15+.
What are the key properties of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid?
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid has a molecular weight of 482.33 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 22148164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).