2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid

C21H23ClFNO3 — CID 118279802

IUPAC2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid
SMILESC=CC(C(CC)c1ccc(-c2ccccc2F)cc1Cl)C(N)(CO)C(=O)O
InChIInChI=1S/C21H23ClFNO3/c1-3-14(17(4-2)21(24,12-25)20(26)27)16-10-9-13(11-18(16)22)15-7-5-6-8-19(15)23/h4-11,14,17,25H,2-3,12,24H2,1H3,(H,26,27)
InChIKeyZCKHCVDXYIGGIQ-UHFFFAOYSA-N
MW391.87 g/mol
LogP4.22
Rot. Bonds8

About 2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid

2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid (PubChem CID 118279802) has the molecular formula C21H23ClFNO3 and a molecular weight of 391.87 g/mol. Its IUPAC name is 2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid
PubChem CID118279802
Molecular FormulaC21H23ClFNO3
Molecular Weight391.87 g/mol
Exact Mass391.14
IUPAC Name2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid
SMILESC=CC(C(CC)c1ccc(-c2ccccc2F)cc1Cl)C(N)(CO)C(=O)O
InChIInChI=1S/C21H23ClFNO3/c1-3-14(17(4-2)21(24,12-25)20(26)27)16-10-9-13(11-18(16)22)15-7-5-6-8-19(15)23/h4-11,14,17,25H,2-3,12,24H2,1H3,(H,26,27)
InChIKeyZCKHCVDXYIGGIQ-UHFFFAOYSA-N
XLogP4.22
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid?
The IUPAC name of 2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid (CID 118279802) is 2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid.
What is the SMILES notation for 2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid?
The canonical SMILES for 2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid is C=CC(C(CC)c1ccc(-c2ccccc2F)cc1Cl)C(N)(CO)C(=O)O.
What is the InChIKey of 2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid?
The InChIKey is ZCKHCVDXYIGGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO3/c1-3-14(17(4-2)21(24,12-25)20(26)27)16-10-9-13(11-18(16)22)15-7-5-6-8-19(15)23/h4-11,14,17,25H,2-3,12,24H2,1H3,(H,26,27).
What are the key properties of 2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid?
2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid has a molecular weight of 391.87 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid is sourced from PubChem (CID 118279802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).