4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid

C16H13BrFNO3 — CID 85064839

IUPAC4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CCC(=NO)c1ccc(-c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C16H13BrFNO3/c17-12-4-1-10(2-5-12)13-6-3-11(9-14(13)18)15(19-22)7-8-16(20)21/h1-6,9,22H,7-8H2,(H,20,21)
InChIKeyAAKYJCALAWSCOF-UHFFFAOYSA-N
MW366.19 g/mol
LogP4.30
Rot. Bonds5

About 4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid

4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid (PubChem CID 85064839) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid
PubChem CID85064839
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC Name4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CCC(=NO)c1ccc(-c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C16H13BrFNO3/c17-12-4-1-10(2-5-12)13-6-3-11(9-14(13)18)15(19-22)7-8-16(20)21/h1-6,9,22H,7-8H2,(H,20,21)
InChIKeyAAKYJCALAWSCOF-UHFFFAOYSA-N
XLogP4.30
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(4-bromophenyl)-2-(diphenylphosphoryl)-4-(hydroxyimino)butanoic acid
CID 9623012
(8E)-8-hydroxyimino-8-(4-phenylphenyl)octanoic acid
CID 44329444
4-[(4-Bromophenyl)methylene]-3-(2-fluorophenyl)isoxazol-5-one
CID 5390672
(4E)-4-[3-fluoro-4-(2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
CID 9796505
(4E)-4-[4-(4-cyanophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid
CID 9796785
(4E)-4-(2-fluoro-4-phenylphenyl)-4-hydroxyiminobutanoic acid
CID 9817371
(4E)-4-[3-fluoro-4-(3-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
CID 9817971
(4E)-4-[2-fluoro-4-(4-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
CID 9839466
(4E)-4-[4-(4-cyanophenyl)-2-fluorophenyl]-4-hydroxyiminobutanoic acid
CID 9861557
(4E)-4-[2-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid
CID 9882814
(4E)-4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-4-hydroxyiminobutanoic acid
CID 9884972
(4E)-4-[2-fluoro-4-(3-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
CID 9904591

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid?
The IUPAC name of 4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid (CID 85064839) is 4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid.
What is the SMILES notation for 4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid?
The canonical SMILES for 4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid is O=C(O)CCC(=NO)c1ccc(-c2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid?
The InChIKey is AAKYJCALAWSCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c17-12-4-1-10(2-5-12)13-6-3-11(9-14(13)18)15(19-22)7-8-16(20)21/h1-6,9,22H,7-8H2,(H,20,21).
What are the key properties of 4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid?
4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid has a molecular weight of 366.19 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 85064839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).