2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid

C18H22FNO3 — CID 166284702

IUPAC2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid
SMILESCC1=C(C)CC(C)(NC(=O)Cc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C18H22FNO3/c1-11-6-7-18(3,10-12(11)2)20-16(21)9-13-4-5-14(17(22)23)15(19)8-13/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyXQAIRMOYRMQPST-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.46
Rot. Bonds4

About 2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid

2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid (PubChem CID 166284702) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid
PubChem CID166284702
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid
SMILESCC1=C(C)CC(C)(NC(=O)Cc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C18H22FNO3/c1-11-6-7-18(3,10-12(11)2)20-16(21)9-13-4-5-14(17(22)23)15(19)8-13/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyXQAIRMOYRMQPST-UHFFFAOYSA-N
XLogP3.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid (CID 166284702) is 2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid is CC1=C(C)CC(C)(NC(=O)Cc2ccc(C(=O)O)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid?
The InChIKey is XQAIRMOYRMQPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-11-6-7-18(3,10-12(11)2)20-16(21)9-13-4-5-14(17(22)23)15(19)8-13/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid?
2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 166284702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).