5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid

C16H16ClNO4 — CID 120820663

IUPAC5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N(C)Cc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C16H16ClNO4/c1-3-13-12(16(20)21)8-14(22-13)15(19)18(2)9-10-4-6-11(17)7-5-10/h4-8H,3,9H2,1-2H3,(H,20,21)
InChIKeyYXJXCDQHMUGKJM-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.47
Rot. Bonds5

About 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid

5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid (PubChem CID 120820663) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
PubChem CID120820663
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N(C)Cc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C16H16ClNO4/c1-3-13-12(16(20)21)8-14(22-13)15(19)18(2)9-10-4-6-11(17)7-5-10/h4-8H,3,9H2,1-2H3,(H,20,21)
InChIKeyYXJXCDQHMUGKJM-UHFFFAOYSA-N
XLogP3.47
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120820658
2-ethyl-5-[furan-2-ylmethyl(methyl)carbamoyl]furan-3-carboxylic acid
CID 120820691
2-[(4-chlorophenyl)methyl-methylcarbamoyl]benzoic acid
CID 43399775
5-[2-(4-chlorophenoxy)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120822081
N-[(4-chlorophenyl)methyl]-N,2,5-trimethylbenzamide
CID 100542363
5-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120822185
7-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide
CID 55684638
5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513125
2-(4-chlorophenyl)-N-[(4-ethylphenyl)methyl]-N-methylquinoline-4-carboxamide
CID 7535435
N-[(4-chlorophenyl)methyl]-N,2-dimethylbenzamide
CID 43908097
2,4-diamino-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 61118647
5-chloro-N-[(4-chlorophenyl)methyl]-N-methyl-2-(methylamino)benzamide
CID 62177619

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid (CID 120820663) is 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)N(C)Cc2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
The InChIKey is YXJXCDQHMUGKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-3-13-12(16(20)21)8-14(22-13)15(19)18(2)9-10-4-6-11(17)7-5-10/h4-8H,3,9H2,1-2H3,(H,20,21).
What are the key properties of 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid has a molecular weight of 321.76 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120820663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).