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

C20H21NO6 — CID 119196374

IUPAC3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO6/c1-12(2)27-16-6-4-14(20(23)24)11-15(16)21-19(22)10-13-3-5-17-18(9-13)26-8-7-25-17/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyLNQRYGXRYBNSMI-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.12
Rot. Bonds6

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

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196374) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
PubChem CID119196374
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO6/c1-12(2)27-16-6-4-14(20(23)24)11-15(16)21-19(22)10-13-3-5-17-18(9-13)26-8-7-25-17/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyLNQRYGXRYBNSMI-UHFFFAOYSA-N
XLogP3.12
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid with MolForge

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 110767511
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686173
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid
CID 171703682
3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196463
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxy-5-piperidin-1-ylphenyl)acetamide
CID 110613161
3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196561
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(2-propan-2-yloxynaphthalen-1-yl)methylideneamino]acetamide
CID 126371471
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid
CID 17058365
N-(2-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7688641
3-[[(2R)-2-(oxan-4-yl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 129469789
3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196415
3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686170

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid (CID 119196374) is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NC(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
The InChIKey is LNQRYGXRYBNSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-12(2)27-16-6-4-14(20(23)24)11-15(16)21-19(22)10-13-3-5-17-18(9-13)26-8-7-25-17/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid has a molecular weight of 371.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).