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

C23H21ClO6 — CID 78222071

IUPAC[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
SMILESCOc1ccc(OC2=COC3CC(OC(=O)c4cccc(Cl)c4)CCC3C2=O)cc1
InChIInChI=1S/C23H21ClO6/c1-27-16-5-7-17(8-6-16)29-21-13-28-20-12-18(9-10-19(20)22(21)25)30-23(26)14-3-2-4-15(24)11-14/h2-8,11,13,18-20H,9-10,12H2,1H3
InChIKeyPCVAYWIFJJVHBT-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.56
Rot. Bonds5

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

[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate (PubChem CID 78222071) has the molecular formula C23H21ClO6 and a molecular weight of 428.87 g/mol. Its IUPAC name is [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
PubChem CID78222071
Molecular FormulaC23H21ClO6
Molecular Weight428.87 g/mol
Exact Mass428.10
IUPAC Name[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
SMILESCOc1ccc(OC2=COC3CC(OC(=O)c4cccc(Cl)c4)CCC3C2=O)cc1
InChIInChI=1S/C23H21ClO6/c1-27-16-5-7-17(8-6-16)29-21-13-28-20-12-18(9-10-19(20)22(21)25)30-23(26)14-3-2-4-15(24)11-14/h2-8,11,13,18-20H,9-10,12H2,1H3
InChIKeyPCVAYWIFJJVHBT-UHFFFAOYSA-N
XLogP4.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate?
The IUPAC name of [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate (CID 78222071) is [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate.
What is the SMILES notation for [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate?
The canonical SMILES for [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate is COc1ccc(OC2=COC3CC(OC(=O)c4cccc(Cl)c4)CCC3C2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate?
The InChIKey is PCVAYWIFJJVHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO6/c1-27-16-5-7-17(8-6-16)29-21-13-28-20-12-18(9-10-19(20)22(21)25)30-23(26)14-3-2-4-15(24)11-14/h2-8,11,13,18-20H,9-10,12H2,1H3.
What are the key properties of [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate?
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate has a molecular weight of 428.87 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate is sourced from PubChem (CID 78222071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).