[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate

C24H23ClO5 — CID 78237792

IUPAC[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate
SMILESCc1ccc(C)c(OC2=COC3CC(OC(=O)c4ccccc4Cl)CCC3C2=O)c1
InChIInChI=1S/C24H23ClO5/c1-14-7-8-15(2)20(11-14)30-22-13-28-21-12-16(9-10-18(21)23(22)26)29-24(27)17-5-3-4-6-19(17)25/h3-8,11,13,16,18,21H,9-10,12H2,1-2H3
InChIKeyGNKWRNUBCGLANR-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.17
Rot. Bonds4

About [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate

[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate (PubChem CID 78237792) has the molecular formula C24H23ClO5 and a molecular weight of 426.90 g/mol. Its IUPAC name is [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate
PubChem CID78237792
Molecular FormulaC24H23ClO5
Molecular Weight426.90 g/mol
Exact Mass426.12
IUPAC Name[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate
SMILESCc1ccc(C)c(OC2=COC3CC(OC(=O)c4ccccc4Cl)CCC3C2=O)c1
InChIInChI=1S/C24H23ClO5/c1-14-7-8-15(2)20(11-14)30-22-13-28-21-12-16(9-10-18(21)23(22)26)29-24(27)17-5-3-4-6-19(17)25/h3-8,11,13,16,18,21H,9-10,12H2,1-2H3
InChIKeyGNKWRNUBCGLANR-UHFFFAOYSA-N
XLogP5.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate?
The IUPAC name of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate (CID 78237792) is [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate.
What is the SMILES notation for [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate?
The canonical SMILES for [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate is Cc1ccc(C)c(OC2=COC3CC(OC(=O)c4ccccc4Cl)CCC3C2=O)c1.
What is the InChIKey of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate?
The InChIKey is GNKWRNUBCGLANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO5/c1-14-7-8-15(2)20(11-14)30-22-13-28-21-12-16(9-10-18(21)23(22)26)29-24(27)17-5-3-4-6-19(17)25/h3-8,11,13,16,18,21H,9-10,12H2,1-2H3.
What are the key properties of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate?
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate has a molecular weight of 426.90 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate is sourced from PubChem (CID 78237792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).