[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate

C23H21ClO7 — CID 10765724

IUPAC[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate
SMILESCC(C)(O)C1Cc2c(cc3oc(COC(=O)Cc4ccc(Cl)cc4)cc(=O)c3c2O)O1
InChIInChI=1S/C23H21ClO7/c1-23(2,28)19-9-15-17(31-19)10-18-21(22(15)27)16(25)8-14(30-18)11-29-20(26)7-12-3-5-13(24)6-4-12/h3-6,8,10,19,27-28H,7,9,11H2,1-2H3
InChIKeyCSJWXGSHWKSZEO-UHFFFAOYSA-N
MW444.87 g/mol
LogP3.51
Rot. Bonds5

About [4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate

[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate (PubChem CID 10765724) has the molecular formula C23H21ClO7 and a molecular weight of 444.87 g/mol. Its IUPAC name is [4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate
PubChem CID10765724
Molecular FormulaC23H21ClO7
Molecular Weight444.87 g/mol
Exact Mass444.10
IUPAC Name[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate
SMILESCC(C)(O)C1Cc2c(cc3oc(COC(=O)Cc4ccc(Cl)cc4)cc(=O)c3c2O)O1
InChIInChI=1S/C23H21ClO7/c1-23(2,28)19-9-15-17(31-19)10-18-21(22(15)27)16(25)8-14(30-18)11-29-20(26)7-12-3-5-13(24)6-4-12/h3-6,8,10,19,27-28H,7,9,11H2,1-2H3
InChIKeyCSJWXGSHWKSZEO-UHFFFAOYSA-N
XLogP3.51
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate?
The IUPAC name of [4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate (CID 10765724) is [4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate?
The canonical SMILES for [4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate is CC(C)(O)C1Cc2c(cc3oc(COC(=O)Cc4ccc(Cl)cc4)cc(=O)c3c2O)O1.
What is the InChIKey of [4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate?
The InChIKey is CSJWXGSHWKSZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO7/c1-23(2,28)19-9-15-17(31-19)10-18-21(22(15)27)16(25)8-14(30-18)11-29-20(26)7-12-3-5-13(24)6-4-12/h3-6,8,10,19,27-28H,7,9,11H2,1-2H3.
What are the key properties of [4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate?
[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate has a molecular weight of 444.87 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 10765724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).