2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid

C18H21NO5 — CID 120821076

IUPAC2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NCC(C)Oc2ccc(C)cc2)cc1C(=O)O
InChIInChI=1S/C18H21NO5/c1-4-15-14(18(21)22)9-16(24-15)17(20)19-10-12(3)23-13-7-5-11(2)6-8-13/h5-9,12H,4,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyNXTCRRNAJCVJRY-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.05
Rot. Bonds7

About 2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid

2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid (PubChem CID 120821076) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
PubChem CID120821076
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NCC(C)Oc2ccc(C)cc2)cc1C(=O)O
InChIInChI=1S/C18H21NO5/c1-4-15-14(18(21)22)9-16(24-15)17(20)19-10-12(3)23-13-7-5-11(2)6-8-13/h5-9,12H,4,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyNXTCRRNAJCVJRY-UHFFFAOYSA-N
XLogP3.05
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

5-[2-(4-chlorophenoxy)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120822081
2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
CID 120822640
2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
CID 120822077
2-ethyl-5-(2-methoxyethylcarbamoyl)furan-3-carboxylic acid
CID 120820543
2-ethyl-5-[2-(4-methoxyphenoxy)ethylcarbamoyl]furan-3-carboxylic acid
CID 120820781
5-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821000
2-ethyl-5-[(4-hydroxy-2-phenylbutyl)carbamoyl]furan-3-carboxylic acid
CID 120821888
5-[(2,4-dimethylphenyl)carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120820558
5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120820658
2-ethyl-5-(2,2,2-trifluoroethylcarbamoyl)furan-3-carboxylic acid
CID 120821091
2-ethyl-5-(1-phenylethylcarbamoyl)furan-3-carboxylic acid
CID 120820547
5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685028

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid?
The IUPAC name of 2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid (CID 120821076) is 2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid is CCc1oc(C(=O)NCC(C)Oc2ccc(C)cc2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid?
The InChIKey is NXTCRRNAJCVJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-15-14(18(21)22)9-16(24-15)17(20)19-10-12(3)23-13-7-5-11(2)6-8-13/h5-9,12H,4,10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid?
2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 120821076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).