2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid

C16H13ClF2N2O4 — CID 171560129

IUPAC2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid
SMILESO=C(O)COCCCC(F)(F)c1nc(Cl)c2oc3ccccc3c2n1
InChIInChI=1S/C16H13ClF2N2O4/c17-14-13-12(9-4-1-2-5-10(9)25-13)20-15(21-14)16(18,19)6-3-7-24-8-11(22)23/h1-2,4-5H,3,6-8H2,(H,22,23)
InChIKeyGVGGVPMQENUZEN-UHFFFAOYSA-N
MW370.74 g/mol
LogP4.00
Rot. Bonds7

About 2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid

2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid (PubChem CID 171560129) has the molecular formula C16H13ClF2N2O4 and a molecular weight of 370.74 g/mol. Its IUPAC name is 2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid
PubChem CID171560129
Molecular FormulaC16H13ClF2N2O4
Molecular Weight370.74 g/mol
Exact Mass370.05
IUPAC Name2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid
SMILESO=C(O)COCCCC(F)(F)c1nc(Cl)c2oc3ccccc3c2n1
InChIInChI=1S/C16H13ClF2N2O4/c17-14-13-12(9-4-1-2-5-10(9)25-13)20-15(21-14)16(18,19)6-3-7-24-8-11(22)23/h1-2,4-5H,3,6-8H2,(H,22,23)
InChIKeyGVGGVPMQENUZEN-UHFFFAOYSA-N
XLogP4.00
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.74
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4,4-difluoro-4-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)butoxy]acetic acid
CID 171560193
4-chloro-2-(fluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
CID 166124722
4-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidine
CID 603361
5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one
CID 171560480
6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 174342401
4-chloro-2-[(2R)-oxolan-2-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 99987817
4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine
CID 134433996
5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine
CID 171560703
7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane
CID 171560305
ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate
CID 11462091
4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid
CID 174302509
2-(4-phenylbutoxy)acetic acid
CID 24769508

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid?
The IUPAC name of 2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid (CID 171560129) is 2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid is O=C(O)COCCCC(F)(F)c1nc(Cl)c2oc3ccccc3c2n1.
What is the InChIKey of 2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid?
The InChIKey is GVGGVPMQENUZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2O4/c17-14-13-12(9-4-1-2-5-10(9)25-13)20-15(21-14)16(18,19)6-3-7-24-8-11(22)23/h1-2,4-5H,3,6-8H2,(H,22,23).
What are the key properties of 2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid?
2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid has a molecular weight of 370.74 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetic acid is sourced from PubChem (CID 171560129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).