2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid

C12H12FNO6 — CID 107014372

IUPAC2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid
SMILESCCOC(=O)NC(=O)COc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H12FNO6/c1-2-19-12(18)14-10(15)6-20-9-5-7(13)3-4-8(9)11(16)17/h3-5H,2,6H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyVBABAFQNTRWKLI-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.18
Rot. Bonds5

About 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid

2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid (PubChem CID 107014372) has the molecular formula C12H12FNO6 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid
PubChem CID107014372
Molecular FormulaC12H12FNO6
Molecular Weight285.23 g/mol
Exact Mass285.06
IUPAC Name2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid
SMILESCCOC(=O)NC(=O)COc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H12FNO6/c1-2-19-12(18)14-10(15)6-20-9-5-7(13)3-4-8(9)11(16)17/h3-5H,2,6H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyVBABAFQNTRWKLI-UHFFFAOYSA-N
XLogP1.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[2-(2-acetylphenoxy)acetyl]carbamate
CID 7859274
4-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 43215127
3-[2-(ethoxycarbonylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380447
2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 60911052
4-fluoro-2-(fluoromethoxy)benzoic acid
CID 175294892
ethyl N-[2-(2,4-dichlorophenoxy)acetyl]carbamate
CID 2628002
ethyl N-[2-(2,4-difluorophenyl)sulfanylacetyl]carbamate
CID 8837223
2-[(2-ethoxyphenyl)methoxy]-4-fluorobenzoic acid
CID 107014311
2-[2-(ethylcarbamoyl)-5-fluorophenoxy]acetic acid
CID 171396499
2-[2-(azetidin-1-yl)-2-oxoethoxy]-4-fluorobenzoic acid
CID 107014541
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387935
2-[5-fluoro-2-(methylcarbamoyl)phenoxy]acetic acid
CID 155801592

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid?
The IUPAC name of 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid (CID 107014372) is 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid?
The canonical SMILES for 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid is CCOC(=O)NC(=O)COc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid?
The InChIKey is VBABAFQNTRWKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO6/c1-2-19-12(18)14-10(15)6-20-9-5-7(13)3-4-8(9)11(16)17/h3-5H,2,6H2,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid?
2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid has a molecular weight of 285.23 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid is sourced from PubChem (CID 107014372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).