5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid

C18H17NO6 — CID 889613

IUPAC5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(OC(C)=O)cc2C(=O)O)cc1
InChIInChI=1S/C18H17NO6/c1-11(20)25-14-7-8-16(15(10-14)18(22)23)19-17(21)9-12-3-5-13(24-2)6-4-12/h3-8,10H,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyFYMMHTUAJHREIB-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.50
Rot. Bonds6

About 5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid

5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid (PubChem CID 889613) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid
PubChem CID889613
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(OC(C)=O)cc2C(=O)O)cc1
InChIInChI=1S/C18H17NO6/c1-11(20)25-14-7-8-16(15(10-14)18(22)23)19-17(21)9-12-3-5-13(24-2)6-4-12/h3-8,10H,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyFYMMHTUAJHREIB-UHFFFAOYSA-N
XLogP2.50
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid?
The IUPAC name of 5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid (CID 889613) is 5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid?
The canonical SMILES for 5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid is COc1ccc(CC(=O)Nc2ccc(OC(C)=O)cc2C(=O)O)cc1.
What is the InChIKey of 5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid?
The InChIKey is FYMMHTUAJHREIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-11(20)25-14-7-8-16(15(10-14)18(22)23)19-17(21)9-12-3-5-13(24-2)6-4-12/h3-8,10H,9H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid?
5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid has a molecular weight of 343.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 889613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).