[6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol

C22H25ClO3 — CID 118457926

IUPAC[6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol
SMILESCCc1ccc(Cc2c(Cl)ccc3c2COC32CCCC(CO)O2)cc1
InChIInChI=1S/C22H25ClO3/c1-2-15-5-7-16(8-6-15)12-18-19-14-25-22(20(19)9-10-21(18)23)11-3-4-17(13-24)26-22/h5-10,17,24H,2-4,11-14H2,1H3
InChIKeyGLONTHKRDPIKLX-UHFFFAOYSA-N
MW372.89 g/mol
LogP4.74
Rot. Bonds4

About [6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol

[6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol (PubChem CID 118457926) has the molecular formula C22H25ClO3 and a molecular weight of 372.89 g/mol. Its IUPAC name is [6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol.

Molecular Properties

Compound Name[6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol
PubChem CID118457926
Molecular FormulaC22H25ClO3
Molecular Weight372.89 g/mol
Exact Mass372.15
IUPAC Name[6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol
SMILESCCc1ccc(Cc2c(Cl)ccc3c2COC32CCCC(CO)O2)cc1
InChIInChI=1S/C22H25ClO3/c1-2-15-5-7-16(8-6-15)12-18-19-14-25-22(20(19)9-10-21(18)23)11-3-4-17(13-24)26-22/h5-10,17,24H,2-4,11-14H2,1H3
InChIKeyGLONTHKRDPIKLX-UHFFFAOYSA-N
XLogP4.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol?
The IUPAC name of [6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol (CID 118457926) is [6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol.
What is the SMILES notation for [6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol?
The canonical SMILES for [6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol is CCc1ccc(Cc2c(Cl)ccc3c2COC32CCCC(CO)O2)cc1.
What is the InChIKey of [6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol?
The InChIKey is GLONTHKRDPIKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO3/c1-2-15-5-7-16(8-6-15)12-18-19-14-25-22(20(19)9-10-21(18)23)11-3-4-17(13-24)26-22/h5-10,17,24H,2-4,11-14H2,1H3.
What are the key properties of [6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol?
[6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol has a molecular weight of 372.89 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-[(4-ethylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-2'-yl]methanol is sourced from PubChem (CID 118457926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).