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

C17H16ClNO3 — CID 57107046

IUPAC4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid
SMILESCONC(=CCC(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO3/c1-22-19-16(10-11-17(20)21)14-4-2-12(3-5-14)13-6-8-15(18)9-7-13/h2-10,19H,11H2,1H3,(H,20,21)
InChIKeyWHNRLBIKTWMFBP-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.97
Rot. Bonds6

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

4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid (PubChem CID 57107046) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid
PubChem CID57107046
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid
SMILESCONC(=CCC(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO3/c1-22-19-16(10-11-17(20)21)14-4-2-12(3-5-14)13-6-8-15(18)9-7-13/h2-10,19H,11H2,1H3,(H,20,21)
InChIKeyWHNRLBIKTWMFBP-UHFFFAOYSA-N
XLogP3.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.97
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)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid
CID 91096777
4-[4-(4-Chlorophenyl)-3-fluorophenyl]-4-(methoxyamino)but-3-enoic acid
CID 91528762
3-[1-(4-Chlorophenyl)prop-1-enylamino]oxypropanoic acid
CID 57055646
3-[1-(4-Chlorophenyl)ethenylamino]oxypropanoic acid
CID 57171435
[1-(4-Chlorophenyl)ethenylamino] acetate
CID 57179071
4-(3,4-Dichlorophenyl)-4-(methoxyamino)but-3-enoic acid
CID 90686350
Ethyl 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate
CID 91208908
4-(4-Chlorophenyl)-4-(methoxyamino)but-3-enoic acid
CID 91216404
4-(3-Chlorophenyl)-4-(methoxyamino)but-3-enoic acid
CID 91308318
ethyl (Z)-4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoate
CID 123254359
(Z)-4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid
CID 123334515
(Z)-4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid
CID 123589782

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid (CID 57107046) is 4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid is CONC(=CCC(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid?
The InChIKey is WHNRLBIKTWMFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-22-19-16(10-11-17(20)21)14-4-2-12(3-5-14)13-6-8-15(18)9-7-13/h2-10,19H,11H2,1H3,(H,20,21).
What are the key properties of 4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid?
4-[4-(4-chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid has a molecular weight of 317.77 g/mol, XLogP of 3.97, 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)phenyl]-4-(methoxyamino)but-3-enoic acid is sourced from PubChem (CID 57107046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).