4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid

C17H15ClFNO3 — CID 91096777

IUPAC4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid
SMILESCONC(=CCC(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C17H15ClFNO3/c1-23-20-16(8-9-17(21)22)14-7-4-12(10-15(14)19)11-2-5-13(18)6-3-11/h2-8,10,20H,9H2,1H3,(H,21,22)
InChIKeyFWVWITSSHUIEDJ-UHFFFAOYSA-N
MW335.76 g/mol
LogP4.11
Rot. Bonds6

About 4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid

4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid (PubChem CID 91096777) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid
PubChem CID91096777
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid
SMILESCONC(=CCC(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C17H15ClFNO3/c1-23-20-16(8-9-17(21)22)14-7-4-12(10-15(14)19)11-2-5-13(18)6-3-11/h2-8,10,20H,9H2,1H3,(H,21,22)
InChIKeyFWVWITSSHUIEDJ-UHFFFAOYSA-N
XLogP4.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-Chlorophenyl)-3-fluorophenyl]-4-(methoxyamino)but-3-enoic acid
CID 91528762
4-[4-(4-Chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid
CID 57107046
4-(4-Chlorophenyl)-4-(methoxyamino)but-3-enoic acid
CID 91216404
4-(3-Chlorophenyl)-4-(methoxyamino)but-3-enoic acid
CID 91308318
(Z)-4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid
CID 123334515
(Z)-4-(3-chlorophenyl)-4-(methoxyamino)but-3-enoic acid
CID 123708671

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid (CID 91096777) is 4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid is CONC(=CCC(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid?
The InChIKey is FWVWITSSHUIEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-23-20-16(8-9-17(21)22)14-7-4-12(10-15(14)19)11-2-5-13(18)6-3-11/h2-8,10,20H,9H2,1H3,(H,21,22).
What are the key properties of 4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid?
4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid has a molecular weight of 335.76 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid is sourced from PubChem (CID 91096777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).