5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid

C15H13NO4 — CID 82141134

IUPAC5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid
SMILESCOc1cccc(CC(C#N)c2ccc(C(=O)O)o2)c1
InChIInChI=1S/C15H13NO4/c1-19-12-4-2-3-10(8-12)7-11(9-16)13-5-6-14(20-13)15(17)18/h2-6,8,11H,7H2,1H3,(H,17,18)
InChIKeyAFCUQLRGHZXRAO-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.84
Rot. Bonds5

About 5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid

5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid (PubChem CID 82141134) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid
PubChem CID82141134
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid
SMILESCOc1cccc(CC(C#N)c2ccc(C(=O)O)o2)c1
InChIInChI=1S/C15H13NO4/c1-19-12-4-2-3-10(8-12)7-11(9-16)13-5-6-14(20-13)15(17)18/h2-6,8,11H,7H2,1H3,(H,17,18)
InChIKeyAFCUQLRGHZXRAO-UHFFFAOYSA-N
XLogP2.84
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid
CID 82140937
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126
5-[2-(3-methoxyphenyl)ethylamino]furan-2-carboxylic acid
CID 114009306
5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid
CID 82141341
2-cyano-3-(3-methoxyphenyl)-N,N-dimethylpropanamide
CID 82115986
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-methoxyphenyl)propanenitrile
CID 82141132
5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]furan-2-carboxylic acid
CID 103258057
2-(dimethylamino)-3-(3-methoxyphenyl)propanenitrile
CID 82076974
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79419135
3-(3-methoxyphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82087126

Frequently Asked Questions

What is the IUPAC name of 5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid (CID 82141134) is 5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid is COc1cccc(CC(C#N)c2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid?
The InChIKey is AFCUQLRGHZXRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-19-12-4-2-3-10(8-12)7-11(9-16)13-5-6-14(20-13)15(17)18/h2-6,8,11H,7H2,1H3,(H,17,18).
What are the key properties of 5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid?
5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 82141134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).