3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid

C24H27NO7 — CID 118626392

IUPAC3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC2CCCCO2)cc(C(=O)O)c1
InChIInChI=1S/C24H27NO7/c1-3-30-21-8-7-17(15(2)26)13-20(21)25-23(27)18-10-16(11-19(12-18)24(28)29)14-32-22-6-4-5-9-31-22/h7-8,10-13,22H,3-6,9,14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyOFUZQPZEKVXSMR-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.28
Rot. Bonds9

About 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid

3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid (PubChem CID 118626392) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid
PubChem CID118626392
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC2CCCCO2)cc(C(=O)O)c1
InChIInChI=1S/C24H27NO7/c1-3-30-21-8-7-17(15(2)26)13-20(21)25-23(27)18-10-16(11-19(12-18)24(28)29)14-32-22-6-4-5-9-31-22/h7-8,10-13,22H,3-6,9,14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyOFUZQPZEKVXSMR-UHFFFAOYSA-N
XLogP4.28
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid?
The IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid (CID 118626392) is 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid.
What is the SMILES notation for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid?
The canonical SMILES for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid is CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC2CCCCO2)cc(C(=O)O)c1.
What is the InChIKey of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid?
The InChIKey is OFUZQPZEKVXSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO7/c1-3-30-21-8-7-17(15(2)26)13-20(21)25-23(27)18-10-16(11-19(12-18)24(28)29)14-32-22-6-4-5-9-31-22/h7-8,10-13,22H,3-6,9,14H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid?
3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid has a molecular weight of 441.48 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(oxan-2-yloxymethyl)benzoic acid is sourced from PubChem (CID 118626392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).