2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid

C19H19NO7 — CID 119181952

IUPAC2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)NCc2cccc3c2OCO3)ccc1OCC(=O)O
InChIInChI=1S/C19H19NO7/c1-2-24-16-8-12(6-7-14(16)25-10-17(21)22)19(23)20-9-13-4-3-5-15-18(13)27-11-26-15/h3-8H,2,9-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyJXQQIQNODKJXHI-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.21
Rot. Bonds8

About 2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid

2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid (PubChem CID 119181952) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid
PubChem CID119181952
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)NCc2cccc3c2OCO3)ccc1OCC(=O)O
InChIInChI=1S/C19H19NO7/c1-2-24-16-8-12(6-7-14(16)25-10-17(21)22)19(23)20-9-13-4-3-5-15-18(13)27-11-26-15/h3-8H,2,9-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyJXQQIQNODKJXHI-UHFFFAOYSA-N
XLogP2.21
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-diethoxy-N-[(2-ethoxyphenyl)methyl]benzamide
CID 71822422
N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide
CID 79466746
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119181430
3-amino-N-(1,3-benzodioxol-4-ylmethyl)benzamide
CID 61212849
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridine-4-carboxamide
CID 61293674
2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid
CID 61327324
2-[2-ethoxy-4-(2-methylpropylcarbamoyl)phenoxy]acetic acid
CID 119179235
N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide
CID 61210778
2-[2-ethoxy-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenoxy]acetic acid
CID 119182333
2-[4-(cyclohexylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid
CID 119179211
2-[2-ethoxy-4-[(2-methyl-1,3-dihydroinden-2-yl)carbamoyl]phenoxy]acetic acid
CID 120550756
2-[2-ethoxy-4-[(2-hydroxy-3-phenylpropyl)carbamoyl]phenoxy]acetic acid
CID 119184092

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid (CID 119181952) is 2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid is CCOc1cc(C(=O)NCc2cccc3c2OCO3)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid?
The InChIKey is JXQQIQNODKJXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7/c1-2-24-16-8-12(6-7-14(16)25-10-17(21)22)19(23)20-9-13-4-3-5-15-18(13)27-11-26-15/h3-8H,2,9-11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid?
2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid has a molecular weight of 373.36 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 119181952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).