[2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid

C17H17ClFNO2 — CID 121382057

IUPAC[2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid
SMILESCCc1cc(NC(=O)O)c(-c2ccc(F)c(Cl)c2)cc1CC
InChIInChI=1S/C17H17ClFNO2/c1-3-10-7-13(12-5-6-15(19)14(18)8-12)16(20-17(21)22)9-11(10)4-2/h5-9,20H,3-4H2,1-2H3,(H,21,22)
InChIKeyZXMSPYGRNNYXQF-UHFFFAOYSA-N
MW321.78 g/mol
LogP5.36
Rot. Bonds4

About [2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid

[2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid (PubChem CID 121382057) has the molecular formula C17H17ClFNO2 and a molecular weight of 321.78 g/mol. Its IUPAC name is [2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid.

Molecular Properties

Compound Name[2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid
PubChem CID121382057
Molecular FormulaC17H17ClFNO2
Molecular Weight321.78 g/mol
Exact Mass321.09
IUPAC Name[2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid
SMILESCCc1cc(NC(=O)O)c(-c2ccc(F)c(Cl)c2)cc1CC
InChIInChI=1S/C17H17ClFNO2/c1-3-10-7-13(12-5-6-15(19)14(18)8-12)16(20-17(21)22)9-11(10)4-2/h5-9,20H,3-4H2,1-2H3,(H,21,22)
InChIKeyZXMSPYGRNNYXQF-UHFFFAOYSA-N
XLogP5.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.78
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid?
The IUPAC name of [2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid (CID 121382057) is [2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid.
What is the SMILES notation for [2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid?
The canonical SMILES for [2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid is CCc1cc(NC(=O)O)c(-c2ccc(F)c(Cl)c2)cc1CC.
What is the InChIKey of [2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid?
The InChIKey is ZXMSPYGRNNYXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO2/c1-3-10-7-13(12-5-6-15(19)14(18)8-12)16(20-17(21)22)9-11(10)4-2/h5-9,20H,3-4H2,1-2H3,(H,21,22).
What are the key properties of [2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid?
[2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid has a molecular weight of 321.78 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid is sourced from PubChem (CID 121382057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).