3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid

C26H16BrFO4 — CID 161180352

IUPAC3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(C=Cc1cccc(C(=O)O)c1)C1=C(c2ccccc2F)c2cc(Br)ccc2CC1=O
InChIInChI=1S/C26H16BrFO4/c27-18-10-9-16-13-23(30)25(24(20(16)14-18)19-6-1-2-7-21(19)28)22(29)11-8-15-4-3-5-17(12-15)26(31)32/h1-12,14H,13H2,(H,31,32)
InChIKeyUSJDJJLKOYFYGW-UHFFFAOYSA-N
MW491.31 g/mol
LogP5.50
Rot. Bonds5

About 3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid

3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 161180352) has the molecular formula C26H16BrFO4 and a molecular weight of 491.31 g/mol. Its IUPAC name is 3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID161180352
Molecular FormulaC26H16BrFO4
Molecular Weight491.31 g/mol
Exact Mass490.02
IUPAC Name3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(C=Cc1cccc(C(=O)O)c1)C1=C(c2ccccc2F)c2cc(Br)ccc2CC1=O
InChIInChI=1S/C26H16BrFO4/c27-18-10-9-16-13-23(30)25(24(20(16)14-18)19-6-1-2-7-21(19)28)22(29)11-8-15-4-3-5-17(12-15)26(31)32/h1-12,14H,13H2,(H,31,32)
InChIKeyUSJDJJLKOYFYGW-UHFFFAOYSA-N
XLogP5.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.31
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid (CID 161180352) is 3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid is O=C(C=Cc1cccc(C(=O)O)c1)C1=C(c2ccccc2F)c2cc(Br)ccc2CC1=O.
What is the InChIKey of 3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is USJDJJLKOYFYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrFO4/c27-18-10-9-16-13-23(30)25(24(20(16)14-18)19-6-1-2-7-21(19)28)22(29)11-8-15-4-3-5-17(12-15)26(31)32/h1-12,14H,13H2,(H,31,32).
What are the key properties of 3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 491.31 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 161180352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).