2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid

C15H17NO3 — CID 114199843

IUPAC2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid
SMILESC#CCC(CC)NC(=O)c1ccccc1CC(=O)O
InChIInChI=1S/C15H17NO3/c1-3-7-12(4-2)16-15(19)13-9-6-5-8-11(13)10-14(17)18/h1,5-6,8-9,12H,4,7,10H2,2H3,(H,16,19)(H,17,18)
InChIKeyMRBLLBQFZQFMJZ-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.85
Rot. Bonds6

About 2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid

2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid (PubChem CID 114199843) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid
PubChem CID114199843
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid
SMILESC#CCC(CC)NC(=O)c1ccccc1CC(=O)O
InChIInChI=1S/C15H17NO3/c1-3-7-12(4-2)16-15(19)13-9-6-5-8-11(13)10-14(17)18/h1,5-6,8-9,12H,4,7,10H2,2H3,(H,16,19)(H,17,18)
InChIKeyMRBLLBQFZQFMJZ-UHFFFAOYSA-N
XLogP1.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-N-hex-5-yn-3-ylbenzamide
CID 115976433
2-[2-(hexan-3-ylcarbamoyl)phenyl]acetic acid
CID 114199808
N-hex-5-yn-3-yl-2-hydroxy-3-methylbenzamide
CID 113241222
2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999
N-hex-5-yn-3-ylquinoline-4-carboxamide
CID 113241212
N-hex-5-yn-3-yl-2-hydroxy-3-methoxybenzamide
CID 115647144
2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide
CID 115660004
N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide
CID 107035321
N-hex-5-yn-3-yl-2-methoxy-2-phenylacetamide
CID 113241228
5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide
CID 115761078
3-ethyl-N-hex-5-yn-3-ylthiophene-2-carboxamide
CID 115647216
N-hex-5-yn-3-yl-4-propan-2-ylbenzamide
CID 115647299

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid (CID 114199843) is 2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid is C#CCC(CC)NC(=O)c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid?
The InChIKey is MRBLLBQFZQFMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-7-12(4-2)16-15(19)13-9-6-5-8-11(13)10-14(17)18/h1,5-6,8-9,12H,4,7,10H2,2H3,(H,16,19)(H,17,18).
What are the key properties of 2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid?
2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid has a molecular weight of 259.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid is sourced from PubChem (CID 114199843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).