3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid

C20H19NO5 — CID 118626474

IUPAC3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid
SMILESCC(=O)c1ccc(OCC2CC2)c(NC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H19NO5/c1-12(22)14-7-8-18(26-11-13-5-6-13)17(10-14)21-19(23)15-3-2-4-16(9-15)20(24)25/h2-4,7-10,13H,5-6,11H2,1H3,(H,21,23)(H,24,25)
InChIKeyOVZXNWROZWQJES-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.63
Rot. Bonds7

About 3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid

3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid (PubChem CID 118626474) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid
PubChem CID118626474
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid
SMILESCC(=O)c1ccc(OCC2CC2)c(NC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H19NO5/c1-12(22)14-7-8-18(26-11-13-5-6-13)17(10-14)21-19(23)15-3-2-4-16(9-15)20(24)25/h2-4,7-10,13H,5-6,11H2,1H3,(H,21,23)(H,24,25)
InChIKeyOVZXNWROZWQJES-UHFFFAOYSA-N
XLogP3.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid (CID 118626474) is 3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid is CC(=O)c1ccc(OCC2CC2)c(NC(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid?
The InChIKey is OVZXNWROZWQJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-12(22)14-7-8-18(26-11-13-5-6-13)17(10-14)21-19(23)15-3-2-4-16(9-15)20(24)25/h2-4,7-10,13H,5-6,11H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid?
3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid has a molecular weight of 353.37 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-acetyl-2-(cyclopropylmethoxy)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 118626474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).