2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid

C20H21NO5 — CID 2916315

IUPAC2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid
SMILESC=CCc1ccccc1OCC(O)CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C20H21NO5/c1-2-7-14-8-3-6-11-18(14)26-13-15(22)12-21-19(23)16-9-4-5-10-17(16)20(24)25/h2-6,8-11,15,22H,1,7,12-13H2,(H,21,23)(H,24,25)
InChIKeyYKYKIKZMWOUNDG-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.28
Rot. Bonds9

About 2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid

2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid (PubChem CID 2916315) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid
PubChem CID2916315
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid
SMILESC=CCc1ccccc1OCC(O)CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C20H21NO5/c1-2-7-14-8-3-6-11-18(14)26-13-15(22)12-21-19(23)16-9-4-5-10-17(16)20(24)25/h2-6,8-11,15,22H,1,7,12-13H2,(H,21,23)(H,24,25)
InChIKeyYKYKIKZMWOUNDG-UHFFFAOYSA-N
XLogP2.28
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid (CID 2916315) is 2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid is C=CCc1ccccc1OCC(O)CNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid?
The InChIKey is YKYKIKZMWOUNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-2-7-14-8-3-6-11-18(14)26-13-15(22)12-21-19(23)16-9-4-5-10-17(16)20(24)25/h2-6,8-11,15,22H,1,7,12-13H2,(H,21,23)(H,24,25).
What are the key properties of 2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid?
2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2916315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).