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

C23H17Br2NO4 — CID 22148162

IUPAC(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
SMILESO=C(Cc1cccc(Br)c1)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C23H17Br2NO4/c24-17-5-3-4-16(12-17)14-22(27)26-20(23(28)29)13-15-8-10-18(11-9-15)30-21-7-2-1-6-19(21)25/h1-13H,14H2,(H,26,27)(H,28,29)/b20-13+
InChIKeyKPRPNWDJSNZVRC-DEDYPNTBSA-N
MW531.20 g/mol
LogP5.79
Rot. Bonds7

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

(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid (PubChem CID 22148162) has the molecular formula C23H17Br2NO4 and a molecular weight of 531.20 g/mol. Its IUPAC name is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
PubChem CID22148162
Molecular FormulaC23H17Br2NO4
Molecular Weight531.20 g/mol
Exact Mass528.95
IUPAC Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
SMILESO=C(Cc1cccc(Br)c1)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C23H17Br2NO4/c24-17-5-3-4-16(12-17)14-22(27)26-20(23(28)29)13-15-8-10-18(11-9-15)30-21-7-2-1-6-19(21)25/h1-13H,14H2,(H,26,27)(H,28,29)/b20-13+
InChIKeyKPRPNWDJSNZVRC-DEDYPNTBSA-N
XLogP5.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.20
LogP ≤ 55.79
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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Related Compounds

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
CID 58631676
3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
CID 6321106
3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid
CID 76843388
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(pentanoylamino)prop-2-enoic acid
CID 22148208
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid
CID 58631855
3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid
CID 6321112
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid
CID 22148260
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]prop-2-enoic acid
CID 22148604
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
CID 22148447
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid
CID 22148164
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid
CID 58631687
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid (CID 22148162) is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid is O=C(Cc1cccc(Br)c1)N/C(=C/c1ccc(Oc2ccccc2Br)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid?
The InChIKey is KPRPNWDJSNZVRC-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H17Br2NO4/c24-17-5-3-4-16(12-17)14-22(27)26-20(23(28)29)13-15-8-10-18(11-9-15)30-21-7-2-1-6-19(21)25/h1-13H,14H2,(H,26,27)(H,28,29)/b20-13+.
What are the key properties of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid?
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid has a molecular weight of 531.20 g/mol, XLogP of 5.79, 7 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-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid is sourced from PubChem (CID 22148162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).