2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid

C18H17NO5 — CID 171703682

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)c(C(=O)O)c1
InChIInChI=1S/C18H17NO5/c1-11-2-4-14(13(8-11)18(21)22)19-17(20)10-12-3-5-15-16(9-12)24-7-6-23-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyWLUBSNYGMGSRCZ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.65
Rot. Bonds4

About 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid (PubChem CID 171703682) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid
PubChem CID171703682
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)c(C(=O)O)c1
InChIInChI=1S/C18H17NO5/c1-11-2-4-14(13(8-11)18(21)22)19-17(20)10-12-3-5-15-16(9-12)24-7-6-23-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyWLUBSNYGMGSRCZ-UHFFFAOYSA-N
XLogP2.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic 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 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid (CID 171703682) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)c(C(=O)O)c1.
What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid?
The InChIKey is WLUBSNYGMGSRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-11-2-4-14(13(8-11)18(21)22)19-17(20)10-12-3-5-15-16(9-12)24-7-6-23-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid?
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 171703682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).