5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid

C16H16ClNO5 — CID 146133358

IUPAC5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)NCC(C)(O)c2cccc(Cl)c2)oc1C(=O)O
InChIInChI=1S/C16H16ClNO5/c1-9-6-12(23-13(9)15(20)21)14(19)18-8-16(2,22)10-4-3-5-11(17)7-10/h3-7,22H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVEDGTOLLYFEIOR-UHFFFAOYSA-N
MW337.76 g/mol
LogP2.58
Rot. Bonds5

About 5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid

5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid (PubChem CID 146133358) has the molecular formula C16H16ClNO5 and a molecular weight of 337.76 g/mol. Its IUPAC name is 5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid
PubChem CID146133358
Molecular FormulaC16H16ClNO5
Molecular Weight337.76 g/mol
Exact Mass337.07
IUPAC Name5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)NCC(C)(O)c2cccc(Cl)c2)oc1C(=O)O
InChIInChI=1S/C16H16ClNO5/c1-9-6-12(23-13(9)15(20)21)14(19)18-8-16(2,22)10-4-3-5-11(17)7-10/h3-7,22H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVEDGTOLLYFEIOR-UHFFFAOYSA-N
XLogP2.58
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(4-chlorophenyl)-2-hydroxypropyl]benzamide
CID 110291527
N-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 129398707
2,4-dichloro-N-(2-hydroxy-2-phenylpropyl)benzamide
CID 111335243
N-(2-hydroxy-2-phenylpropyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 111335083
2-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 10585384
N-(2-hydroxy-2-phenylpropyl)-3-methylfuran-2-carboxamide
CID 111335077
2-(4-chlorophenyl)-N-(2-hydroxy-2-phenylpropyl)acetamide
CID 110663977
N-(2-hydroxy-2-phenylpropyl)-2-methylbenzamide
CID 110663960
N-[2-(4-chlorophenyl)-2-hydroxypropyl]-3-methylbenzamide
CID 110291494
4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-methoxybenzamide
CID 111335197
N-(2-hydroxy-2-phenylpropyl)-3,5-dimethylbenzamide
CID 111334967
2-(3-chlorophenyl)-1-(2-methoxyethylamino)propan-2-ol
CID 62772834

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid (CID 146133358) is 5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid is Cc1cc(C(=O)NCC(C)(O)c2cccc(Cl)c2)oc1C(=O)O.
What is the InChIKey of 5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is VEDGTOLLYFEIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO5/c1-9-6-12(23-13(9)15(20)21)14(19)18-8-16(2,22)10-4-3-5-11(17)7-10/h3-7,22H,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid?
5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 337.76 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-chlorophenyl)-2-hydroxypropyl]carbamoyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 146133358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).