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

C19H19NO5 — CID 118626440

IUPAC3-[(5-acetyl-2-propoxyphenyl)carbamoyl]benzoic acid
SMILESCCCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H19NO5/c1-3-9-25-17-8-7-13(12(2)21)11-16(17)20-18(22)14-5-4-6-15(10-14)19(23)24/h4-8,10-11H,3,9H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyNUPMODQPNRAEJX-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.63
Rot. Bonds7

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

3-[(5-acetyl-2-propoxyphenyl)carbamoyl]benzoic acid (PubChem CID 118626440) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-[(5-acetyl-2-propoxyphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-acetyl-2-propoxyphenyl)carbamoyl]benzoic acid
PubChem CID118626440
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name3-[(5-acetyl-2-propoxyphenyl)carbamoyl]benzoic acid
SMILESCCCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H19NO5/c1-3-9-25-17-8-7-13(12(2)21)11-16(17)20-18(22)14-5-4-6-15(10-14)19(23)24/h4-8,10-11H,3,9H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyNUPMODQPNRAEJX-UHFFFAOYSA-N
XLogP3.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
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-propoxyphenyl)carbamoyl]benzoic acid?
The IUPAC name of 3-[(5-acetyl-2-propoxyphenyl)carbamoyl]benzoic acid (CID 118626440) is 3-[(5-acetyl-2-propoxyphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[(5-acetyl-2-propoxyphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[(5-acetyl-2-propoxyphenyl)carbamoyl]benzoic acid is CCCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(5-acetyl-2-propoxyphenyl)carbamoyl]benzoic acid?
The InChIKey is NUPMODQPNRAEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-3-9-25-17-8-7-13(12(2)21)11-16(17)20-18(22)14-5-4-6-15(10-14)19(23)24/h4-8,10-11H,3,9H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 3-[(5-acetyl-2-propoxyphenyl)carbamoyl]benzoic acid?
3-[(5-acetyl-2-propoxyphenyl)carbamoyl]benzoic acid has a molecular weight of 341.36 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-propoxyphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 118626440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).