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

C24H19BrFNO4 — CID 6321112

IUPAC3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid
SMILESO=C(CCc1ccc(F)cc1)NC(=Cc1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C24H19BrFNO4/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)
InChIKeySVLAOVNZVKAENM-UHFFFAOYSA-N
MW484.32 g/mol
LogP5.55
Rot. Bonds8

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

3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid (PubChem CID 6321112) has the molecular formula C24H19BrFNO4 and a molecular weight of 484.32 g/mol. Its IUPAC name is 3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid
PubChem CID6321112
Molecular FormulaC24H19BrFNO4
Molecular Weight484.32 g/mol
Exact Mass483.05
IUPAC Name3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid
SMILESO=C(CCc1ccc(F)cc1)NC(=Cc1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIInChI=1S/C24H19BrFNO4/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)
InChIKeySVLAOVNZVKAENM-UHFFFAOYSA-N
XLogP5.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.32
LogP ≤ 55.55
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
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(pentanoylamino)prop-2-enoic acid
CID 22148208
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
(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-[[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-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 3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid (CID 6321112) is 3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid is O=C(CCc1ccc(F)cc1)NC(=Cc1ccc(Oc2ccccc2Br)cc1)C(=O)O.
What is the InChIKey of 3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid?
The InChIKey is SVLAOVNZVKAENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFNO4/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).
What are the key properties of 3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid?
3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid has a molecular weight of 484.32 g/mol, XLogP of 5.55, 8 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-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid is sourced from PubChem (CID 6321112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).