2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid

C18H21NO5 — CID 120821672

IUPAC2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NCCCOc2ccccc2C)cc1C(=O)O
InChIInChI=1S/C18H21NO5/c1-3-14-13(18(21)22)11-16(24-14)17(20)19-9-6-10-23-15-8-5-4-7-12(15)2/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLUTGFKLCKFHRIY-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.05
Rot. Bonds8

About 2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid

2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid (PubChem CID 120821672) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
PubChem CID120821672
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NCCCOc2ccccc2C)cc1C(=O)O
InChIInChI=1S/C18H21NO5/c1-3-14-13(18(21)22)11-16(24-14)17(20)19-9-6-10-23-15-8-5-4-7-12(15)2/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLUTGFKLCKFHRIY-UHFFFAOYSA-N
XLogP3.05
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5-[2-[2-(trifluoromethyl)phenoxy]ethylcarbamoyl]furan-3-carboxylic acid
CID 120821740
2-ethyl-5-[2-(4-methoxyphenoxy)ethylcarbamoyl]furan-3-carboxylic acid
CID 120820781
5-(3-cyclopentyloxypropylcarbamoyl)-2-ethylfuran-3-carboxylic acid
CID 120822323
2-ethyl-5-[(4-methyl-2-propoxyphenyl)carbamoyl]furan-3-carboxylic acid
CID 120821113
5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821821
1-ethyl-3-[3-(2-methylphenoxy)propyl]urea
CID 108883834
5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821950
2-ethyl-5-[(4-methoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120822184
5-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821790
2-ethyl-5-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120821645
2-ethyl-5-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120820753
2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
CID 120821076

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid?
The IUPAC name of 2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid (CID 120821672) is 2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid is CCc1oc(C(=O)NCCCOc2ccccc2C)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid?
The InChIKey is LUTGFKLCKFHRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-14-13(18(21)22)11-16(24-14)17(20)19-9-6-10-23-15-8-5-4-7-12(15)2/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid?
2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 120821672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).