2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid

C21H21ClO5 — CID 14570914

IUPAC2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid
SMILESCCCc1cc(Cl)c2oc(Cc3ccc(OCC(=O)O)cc3)c(C)c2c1O
InChIInChI=1S/C21H21ClO5/c1-3-4-14-10-16(22)21-19(20(14)25)12(2)17(27-21)9-13-5-7-15(8-6-13)26-11-18(23)24/h5-8,10,25H,3-4,9,11H2,1-2H3,(H,23,24)
InChIKeyHTSFWUUXXROXSN-UHFFFAOYSA-N
MW388.85 g/mol
LogP5.11
Rot. Bonds7

About 2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid

2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid (PubChem CID 14570914) has the molecular formula C21H21ClO5 and a molecular weight of 388.85 g/mol. Its IUPAC name is 2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid
PubChem CID14570914
Molecular FormulaC21H21ClO5
Molecular Weight388.85 g/mol
Exact Mass388.11
IUPAC Name2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid
SMILESCCCc1cc(Cl)c2oc(Cc3ccc(OCC(=O)O)cc3)c(C)c2c1O
InChIInChI=1S/C21H21ClO5/c1-3-4-14-10-16(22)21-19(20(14)25)12(2)17(27-21)9-13-5-7-15(8-6-13)26-11-18(23)24/h5-8,10,25H,3-4,9,11H2,1-2H3,(H,23,24)
InChIKeyHTSFWUUXXROXSN-UHFFFAOYSA-N
XLogP5.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.85
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid (CID 14570914) is 2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid is CCCc1cc(Cl)c2oc(Cc3ccc(OCC(=O)O)cc3)c(C)c2c1O.
What is the InChIKey of 2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid?
The InChIKey is HTSFWUUXXROXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO5/c1-3-4-14-10-16(22)21-19(20(14)25)12(2)17(27-21)9-13-5-7-15(8-6-13)26-11-18(23)24/h5-8,10,25H,3-4,9,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid?
2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid has a molecular weight of 388.85 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-yl)methyl]phenoxy]acetic acid is sourced from PubChem (CID 14570914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).