2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid

C16H16ClNO5 — CID 122146429

IUPAC2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc2cc(Cl)ccc2o1)C1CCOCC1
InChIInChI=1S/C16H16ClNO5/c17-11-1-2-13-10(7-11)8-14(23-13)16(21)18(9-15(19)20)12-3-5-22-6-4-12/h1-2,7-8,12H,3-6,9H2,(H,19,20)
InChIKeyIZBLDMSXTVCBGX-UHFFFAOYSA-N
MW337.76 g/mol
LogP2.79
Rot. Bonds4

About 2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid

2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid (PubChem CID 122146429) has the molecular formula C16H16ClNO5 and a molecular weight of 337.76 g/mol. Its IUPAC name is 2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
PubChem CID122146429
Molecular FormulaC16H16ClNO5
Molecular Weight337.76 g/mol
Exact Mass337.07
IUPAC Name2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc2cc(Cl)ccc2o1)C1CCOCC1
InChIInChI=1S/C16H16ClNO5/c17-11-1-2-13-10(7-11)8-14(23-13)16(21)18(9-15(19)20)12-3-5-22-6-4-12/h1-2,7-8,12H,3-6,9H2,(H,19,20)
InChIKeyIZBLDMSXTVCBGX-UHFFFAOYSA-N
XLogP2.79
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dichlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211299
2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 154742650
2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211140
3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 122146454
2-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 119211227
2-[(5-ethylfuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 119211315
N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide
CID 71796118
2-[(4-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 146136952
2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 119211309
2-[(6-chloro-2H-chromene-3-carbonyl)-cyclopropylamino]acetic acid
CID 60827378
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
5-chloro-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 19240931

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid (CID 122146429) is 2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid is O=C(O)CN(C(=O)c1cc2cc(Cl)ccc2o1)C1CCOCC1.
What is the InChIKey of 2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid?
The InChIKey is IZBLDMSXTVCBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO5/c17-11-1-2-13-10(7-11)8-14(23-13)16(21)18(9-15(19)20)12-3-5-22-6-4-12/h1-2,7-8,12H,3-6,9H2,(H,19,20).
What are the key properties of 2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid?
2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid has a molecular weight of 337.76 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 122146429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).