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

C24H17BrF3NO4 — CID 58631855

IUPAC(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid
SMILESO=C(Cc1ccccc1C(F)(F)F)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C24H17BrF3NO4/c25-19-7-3-4-8-21(19)33-17-11-9-15(10-12-17)13-20(23(31)32)29-22(30)14-16-5-1-2-6-18(16)24(26,27)28/h1-13H,14H2,(H,29,30)(H,31,32)/b20-13-
InChIKeyCMJWYJPLFBCPKN-MOSHPQCFSA-N
MW520.30 g/mol
LogP6.04
Rot. Bonds7

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

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid (PubChem CID 58631855) has the molecular formula C24H17BrF3NO4 and a molecular weight of 520.30 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid
PubChem CID58631855
Molecular FormulaC24H17BrF3NO4
Molecular Weight520.30 g/mol
Exact Mass519.03
IUPAC Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid
SMILESO=C(Cc1ccccc1C(F)(F)F)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C24H17BrF3NO4/c25-19-7-3-4-8-21(19)33-17-11-9-15(10-12-17)13-20(23(31)32)29-22(30)14-16-5-1-2-6-18(16)24(26,27)28/h1-13H,14H2,(H,29,30)(H,31,32)/b20-13-
InChIKeyCMJWYJPLFBCPKN-MOSHPQCFSA-N
XLogP6.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.30
LogP ≤ 56.04
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

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
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
3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid
CID 6321112
(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-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid
CID 22148260
(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 (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid (CID 58631855) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid is O=C(Cc1ccccc1C(F)(F)F)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O.
What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid?
The InChIKey is CMJWYJPLFBCPKN-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H17BrF3NO4/c25-19-7-3-4-8-21(19)33-17-11-9-15(10-12-17)13-20(23(31)32)29-22(30)14-16-5-1-2-6-18(16)24(26,27)28/h1-13H,14H2,(H,29,30)(H,31,32)/b20-13-.
What are the key properties of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid?
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid has a molecular weight of 520.30 g/mol, XLogP of 6.04, 7 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-[2-(trifluoromethyl)phenyl]acetyl]amino]prop-2-enoic acid is sourced from PubChem (CID 58631855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).