2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid

C18H19NO5 — CID 2914864

IUPAC2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid
SMILESCc1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H19NO5/c1-12-6-8-14(9-7-12)24-11-13(20)10-19-17(21)15-4-2-3-5-16(15)18(22)23/h2-9,13,20H,10-11H2,1H3,(H,19,21)(H,22,23)
InChIKeyNRYSQFHPXLNFCA-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.86
Rot. Bonds7

About 2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid

2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid (PubChem CID 2914864) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid
PubChem CID2914864
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid
SMILESCc1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H19NO5/c1-12-6-8-14(9-7-12)24-11-13(20)10-19-17(21)15-4-2-3-5-16(15)18(22)23/h2-9,13,20H,10-11H2,1H3,(H,19,21)(H,22,23)
InChIKeyNRYSQFHPXLNFCA-UHFFFAOYSA-N
XLogP1.86
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid (CID 2914864) is 2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid is Cc1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid?
The InChIKey is NRYSQFHPXLNFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-12-6-8-14(9-7-12)24-11-13(20)10-19-17(21)15-4-2-3-5-16(15)18(22)23/h2-9,13,20H,10-11H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid?
2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid has a molecular weight of 329.35 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-(4-methylphenoxy)propyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2914864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).