3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid

C16H16ClNO5 — CID 167793409

IUPAC3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCOC1)c1coc2ccc(Cl)cc12
InChIInChI=1S/C16H16ClNO5/c17-10-2-3-13-11(6-10)12(7-23-13)14(19)18-8-16(15(20)21)4-1-5-22-9-16/h2-3,6-7H,1,4-5,8-9H2,(H,18,19)(H,20,21)
InChIKeyVHWNJKCQCACQGK-UHFFFAOYSA-N
MW337.76 g/mol
LogP2.70
Rot. Bonds4

About 3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid

3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid (PubChem CID 167793409) has the molecular formula C16H16ClNO5 and a molecular weight of 337.76 g/mol. Its IUPAC name is 3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid
PubChem CID167793409
Molecular FormulaC16H16ClNO5
Molecular Weight337.76 g/mol
Exact Mass337.07
IUPAC Name3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCOC1)c1coc2ccc(Cl)cc12
InChIInChI=1S/C16H16ClNO5/c17-10-2-3-13-11(6-10)12(7-23-13)14(19)18-8-16(15(20)21)4-1-5-22-9-16/h2-3,6-7H,1,4-5,8-9H2,(H,18,19)(H,20,21)
InChIKeyVHWNJKCQCACQGK-UHFFFAOYSA-N
XLogP2.70
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2,5-dichlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369097
1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 103925713
1-[[(4-chloro-2-methoxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449594
3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
CID 165478972
3-[[(2-chlorofuran-3-yl)sulfonylamino]methyl]oxane-3-carboxylic acid
CID 167809062
2,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 103848688
4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120690062
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528
3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
CID 55150319
3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid
CID 167833164
1-[[(5-bromo-2-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435679
3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid
CID 167983419

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid (CID 167793409) is 3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid is O=C(NCC1(C(=O)O)CCCOC1)c1coc2ccc(Cl)cc12.
What is the InChIKey of 3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid?
The InChIKey is VHWNJKCQCACQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO5/c17-10-2-3-13-11(6-10)12(7-23-13)14(19)18-8-16(15(20)21)4-1-5-22-9-16/h2-3,6-7H,1,4-5,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid?
3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid has a molecular weight of 337.76 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chloro-1-benzofuran-3-carbonyl)amino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 167793409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).