4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid

C20H23F2NO4 — CID 121447383

IUPAC4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2ccc(COCC3CC3)o2)cc1F
InChIInChI=1S/C20H23F2NO4/c1-23(8-2-3-19(24)25)20-16(21)9-14(10-17(20)22)18-7-6-15(27-18)12-26-11-13-4-5-13/h6-7,9-10,13H,2-5,8,11-12H2,1H3,(H,24,25)
InChIKeyYGZIYZSAQWNDPI-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.45
Rot. Bonds10

About 4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid

4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid (PubChem CID 121447383) has the molecular formula C20H23F2NO4 and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid
PubChem CID121447383
Molecular FormulaC20H23F2NO4
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2ccc(COCC3CC3)o2)cc1F
InChIInChI=1S/C20H23F2NO4/c1-23(8-2-3-19(24)25)20-16(21)9-14(10-17(20)22)18-7-6-15(27-18)12-26-11-13-4-5-13/h6-7,9-10,13H,2-5,8,11-12H2,1H3,(H,24,25)
InChIKeyYGZIYZSAQWNDPI-UHFFFAOYSA-N
XLogP4.45
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid?
The IUPAC name of 4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid (CID 121447383) is 4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid is CN(CCCC(=O)O)c1c(F)cc(-c2ccc(COCC3CC3)o2)cc1F.
What is the InChIKey of 4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid?
The InChIKey is YGZIYZSAQWNDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO4/c1-23(8-2-3-19(24)25)20-16(21)9-14(10-17(20)22)18-7-6-15(27-18)12-26-11-13-4-5-13/h6-7,9-10,13H,2-5,8,11-12H2,1H3,(H,24,25).
What are the key properties of 4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid?
4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid has a molecular weight of 379.40 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(cyclopropylmethoxymethyl)furan-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid is sourced from PubChem (CID 121447383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).