5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid

C13H8ClNO4 — CID 102723937

IUPAC5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid
SMILESN#Cc1ccc(OCc2cc(C(=O)O)co2)cc1Cl
InChIInChI=1S/C13H8ClNO4/c14-12-4-10(2-1-8(12)5-15)19-7-11-3-9(6-18-11)13(16)17/h1-4,6H,7H2,(H,16,17)
InChIKeyWQBVLJRIKRZDKS-UHFFFAOYSA-N
MW277.66 g/mol
LogP3.08
Rot. Bonds4

About 5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid

5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid (PubChem CID 102723937) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is 5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid
PubChem CID102723937
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid
SMILESN#Cc1ccc(OCc2cc(C(=O)O)co2)cc1Cl
InChIInChI=1S/C13H8ClNO4/c14-12-4-10(2-1-8(12)5-15)19-7-11-3-9(6-18-11)13(16)17/h1-4,6H,7H2,(H,16,17)
InChIKeyWQBVLJRIKRZDKS-UHFFFAOYSA-N
XLogP3.08
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.66
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,5-dichlorophenoxy)methyl]furan-3-carboxylic acid
CID 55055887
5-[(2-cyanophenoxy)methyl]furan-3-carboxylic acid
CID 62269373
5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid
CID 62269914
5-[(4-ethoxyphenoxy)methyl]furan-3-carboxylic acid
CID 62268499
5-[(3-acetylphenoxy)methyl]furan-3-carboxylic acid
CID 55055645
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 102723934
3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid
CID 102723950
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
5-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carbohydrazide
CID 102724829
5-[(3-chloro-4-cyanophenoxy)methyl]-2-methylfuran-3-carbohydrazide
CID 102724830
5-[[4-(2-methoxyethyl)phenoxy]methyl]furan-3-carboxylic acid
CID 62269033
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid (CID 102723937) is 5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid is N#Cc1ccc(OCc2cc(C(=O)O)co2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is WQBVLJRIKRZDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4/c14-12-4-10(2-1-8(12)5-15)19-7-11-3-9(6-18-11)13(16)17/h1-4,6H,7H2,(H,16,17).
What are the key properties of 5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid?
5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid has a molecular weight of 277.66 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 102723937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).