2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid

C16H23NO4 — CID 120822394

IUPAC2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid
SMILESCCc1oc(C(=O)N2CCCC(CC)CC2)cc1C(=O)O
InChIInChI=1S/C16H23NO4/c1-3-11-6-5-8-17(9-7-11)15(18)14-10-12(16(19)20)13(4-2)21-14/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyYCDYYOBTCMPIHC-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.19
Rot. Bonds4

About 2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid

2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid (PubChem CID 120822394) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid
PubChem CID120822394
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid
SMILESCCc1oc(C(=O)N2CCCC(CC)CC2)cc1C(=O)O
InChIInChI=1S/C16H23NO4/c1-3-11-6-5-8-17(9-7-11)15(18)14-10-12(16(19)20)13(4-2)21-14/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyYCDYYOBTCMPIHC-UHFFFAOYSA-N
XLogP3.19
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821324
5-(4-acetylpiperazine-1-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120820566
5-[3-[(2,2-dimethylpropanoylamino)methyl]piperidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821755
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822361
5-(4-ethylazepane-1-carbonyl)furan-2-carboxylic acid
CID 75356033
2-ethyl-5-[4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]furan-3-carboxylic acid
CID 120821642
5-[3-(butylcarbamoyl)piperidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821560
2-ethyl-5-[4-(2-methylphenyl)piperidine-1-carbonyl]furan-3-carboxylic acid
CID 120821717
5-[3-(butanoylamino)piperidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821552
2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid
CID 120821164
(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
5-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821447

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid?
The IUPAC name of 2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid (CID 120822394) is 2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid?
The canonical SMILES for 2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid is CCc1oc(C(=O)N2CCCC(CC)CC2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid?
The InChIKey is YCDYYOBTCMPIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-11-6-5-8-17(9-7-11)15(18)14-10-12(16(19)20)13(4-2)21-14/h10-11H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid?
2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid is sourced from PubChem (CID 120822394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).