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

C23H22ClFO5 — CID 78255542

IUPAC7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccccc1OC1=COC2CC(OCc3ccc(F)cc3Cl)CCC2C1=O
InChIInChI=1S/C23H22ClFO5/c1-27-19-4-2-3-5-20(19)30-22-13-29-21-11-16(8-9-17(21)23(22)26)28-12-14-6-7-15(25)10-18(14)24/h2-7,10,13,16-17,21H,8-9,11-12H2,1H3
InChIKeyFWQHELAURWUOJP-UHFFFAOYSA-N
MW432.88 g/mol
LogP5.06
Rot. Bonds6

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

7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78255542) has the molecular formula C23H22ClFO5 and a molecular weight of 432.88 g/mol. Its IUPAC name is 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78255542
Molecular FormulaC23H22ClFO5
Molecular Weight432.88 g/mol
Exact Mass432.11
IUPAC Name7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccccc1OC1=COC2CC(OCc3ccc(F)cc3Cl)CCC2C1=O
InChIInChI=1S/C23H22ClFO5/c1-27-19-4-2-3-5-20(19)30-22-13-29-21-11-16(8-9-17(21)23(22)26)28-12-14-6-7-15(25)10-18(14)24/h2-7,10,13,16-17,21H,8-9,11-12H2,1H3
InChIKeyFWQHELAURWUOJP-UHFFFAOYSA-N
XLogP5.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.88
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78255542) is 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccccc1OC1=COC2CC(OCc3ccc(F)cc3Cl)CCC2C1=O.
What is the InChIKey of 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is FWQHELAURWUOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFO5/c1-27-19-4-2-3-5-20(19)30-22-13-29-21-11-16(8-9-17(21)23(22)26)28-12-14-6-7-15(25)10-18(14)24/h2-7,10,13,16-17,21H,8-9,11-12H2,1H3.
What are the key properties of 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 432.88 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78255542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).