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

C19H19NO6 — CID 118626450

IUPAC3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)c1cc(CO)cc(C(=O)O)c1
InChIInChI=1S/C19H19NO6/c1-3-26-17-5-4-13(11(2)22)9-16(17)20-18(23)14-6-12(10-21)7-15(8-14)19(24)25/h4-9,21H,3,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyYVNPWSQKUMTVFG-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.73
Rot. Bonds7

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

3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid (PubChem CID 118626450) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid
PubChem CID118626450
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)c1cc(CO)cc(C(=O)O)c1
InChIInChI=1S/C19H19NO6/c1-3-26-17-5-4-13(11(2)22)9-16(17)20-18(23)14-6-12(10-21)7-15(8-14)19(24)25/h4-9,21H,3,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyYVNPWSQKUMTVFG-UHFFFAOYSA-N
XLogP2.73
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid?
The IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid (CID 118626450) is 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid?
The canonical SMILES for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid is CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(CO)cc(C(=O)O)c1.
What is the InChIKey of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid?
The InChIKey is YVNPWSQKUMTVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-3-26-17-5-4-13(11(2)22)9-16(17)20-18(23)14-6-12(10-21)7-15(8-14)19(24)25/h4-9,21H,3,10H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid?
3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid has a molecular weight of 357.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 118626450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).