7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C23H23ClO5 — CID 78222077

IUPAC7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(OC2=COC3CC(OCc4ccccc4Cl)CCC3C2=O)cc1
InChIInChI=1S/C23H23ClO5/c1-26-16-6-8-17(9-7-16)29-22-14-28-21-12-18(10-11-19(21)23(22)25)27-13-15-4-2-3-5-20(15)24/h2-9,14,18-19,21H,10-13H2,1H3
InChIKeyWUYIOMJUGHDOQD-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.92
Rot. Bonds6

About 7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78222077) has the molecular formula C23H23ClO5 and a molecular weight of 414.89 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78222077
Molecular FormulaC23H23ClO5
Molecular Weight414.89 g/mol
Exact Mass414.12
IUPAC Name7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(OC2=COC3CC(OCc4ccccc4Cl)CCC3C2=O)cc1
InChIInChI=1S/C23H23ClO5/c1-26-16-6-8-17(9-7-16)29-22-14-28-21-12-18(10-11-19(21)23(22)25)27-13-15-4-2-3-5-20(15)24/h2-9,14,18-19,21H,10-13H2,1H3
InChIKeyWUYIOMJUGHDOQD-UHFFFAOYSA-N
XLogP4.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78222077) is 7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccc(OC2=COC3CC(OCc4ccccc4Cl)CCC3C2=O)cc1.
What is the InChIKey of 7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is WUYIOMJUGHDOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO5/c1-26-16-6-8-17(9-7-16)29-22-14-28-21-12-18(10-11-19(21)23(22)25)27-13-15-4-2-3-5-20(15)24/h2-9,14,18-19,21H,10-13H2,1H3.
What are the key properties of 7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 414.89 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78222077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).