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

C24H23ClO7 — CID 78293264

IUPAC[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OC2CCC3C(=O)C(Oc4ccccc4Cl)=COC3C2)c1
InChIInChI=1S/C24H23ClO7/c1-28-16-9-14(10-17(11-16)29-2)24(27)31-15-7-8-18-21(12-15)30-13-22(23(18)26)32-20-6-4-3-5-19(20)25/h3-6,9-11,13,15,18,21H,7-8,12H2,1-2H3
InChIKeyJRACEXFCVQWGKA-UHFFFAOYSA-N
MW458.89 g/mol
LogP4.57
Rot. Bonds6

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

[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate (PubChem CID 78293264) has the molecular formula C24H23ClO7 and a molecular weight of 458.89 g/mol. Its IUPAC name is [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate
PubChem CID78293264
Molecular FormulaC24H23ClO7
Molecular Weight458.89 g/mol
Exact Mass458.11
IUPAC Name[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OC2CCC3C(=O)C(Oc4ccccc4Cl)=COC3C2)c1
InChIInChI=1S/C24H23ClO7/c1-28-16-9-14(10-17(11-16)29-2)24(27)31-15-7-8-18-21(12-15)30-13-22(23(18)26)32-20-6-4-3-5-19(20)25/h3-6,9-11,13,15,18,21H,7-8,12H2,1-2H3
InChIKeyJRACEXFCVQWGKA-UHFFFAOYSA-N
XLogP4.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate?
The IUPAC name of [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate (CID 78293264) is [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate?
The canonical SMILES for [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OC2CCC3C(=O)C(Oc4ccccc4Cl)=COC3C2)c1.
What is the InChIKey of [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate?
The InChIKey is JRACEXFCVQWGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO7/c1-28-16-9-14(10-17(11-16)29-2)24(27)31-15-7-8-18-21(12-15)30-13-22(23(18)26)32-20-6-4-3-5-19(20)25/h3-6,9-11,13,15,18,21H,7-8,12H2,1-2H3.
What are the key properties of [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate?
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate has a molecular weight of 458.89 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 78293264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).