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

C23H17BrClNO4 — CID 6321106

IUPAC3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
SMILESO=C(Cc1ccc(Cl)cc1)NC(=Cc1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C23H17BrClNO4/c24-19-3-1-2-4-21(19)30-18-11-7-15(8-12-18)13-20(23(28)29)26-22(27)14-16-5-9-17(25)10-6-16/h1-13H,14H2,(H,26,27)(H,28,29)
InChIKeyBYDYYXDWYBWSRU-UHFFFAOYSA-N
MW486.75 g/mol
LogP5.68
Rot. Bonds7

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

3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid (PubChem CID 6321106) has the molecular formula C23H17BrClNO4 and a molecular weight of 486.75 g/mol. Its IUPAC name is 3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
PubChem CID6321106
Molecular FormulaC23H17BrClNO4
Molecular Weight486.75 g/mol
Exact Mass485.00
IUPAC Name3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
SMILESO=C(Cc1ccc(Cl)cc1)NC(=Cc1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C23H17BrClNO4/c24-19-3-1-2-4-21(19)30-18-11-7-15(8-12-18)13-20(23(28)29)26-22(27)14-16-5-9-17(25)10-6-16/h1-13H,14H2,(H,26,27)(H,28,29)
InChIKeyBYDYYXDWYBWSRU-UHFFFAOYSA-N
XLogP5.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 55.68
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

(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-(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
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid
CID 58631753
3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid
CID 6321112
3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid
CID 76843388
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
CID 22148447
(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
(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-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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid (CID 6321106) is 3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid is O=C(Cc1ccc(Cl)cc1)NC(=Cc1ccc(Oc2ccccc2Br)cc1)C(=O)O.
What is the InChIKey of 3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid?
The InChIKey is BYDYYXDWYBWSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClNO4/c24-19-3-1-2-4-21(19)30-18-11-7-15(8-12-18)13-20(23(28)29)26-22(27)14-16-5-9-17(25)10-6-16/h1-13H,14H2,(H,26,27)(H,28,29).
What are the key properties of 3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid?
3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid has a molecular weight of 486.75 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid is sourced from PubChem (CID 6321106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).