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

C24H22BrClO5 — CID 78237913

IUPAC[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate
SMILESCc1cc(OC2=COC3CC(OC(=O)c4ccccc4Br)CCC3C2=O)cc(C)c1Cl
InChIInChI=1S/C24H22BrClO5/c1-13-9-16(10-14(2)22(13)26)30-21-12-29-20-11-15(7-8-18(20)23(21)27)31-24(28)17-5-3-4-6-19(17)25/h3-6,9-10,12,15,18,20H,7-8,11H2,1-2H3
InChIKeyXNNIUWLWYIKNCX-UHFFFAOYSA-N
MW505.79 g/mol
LogP5.93
Rot. Bonds4

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

[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate (PubChem CID 78237913) has the molecular formula C24H22BrClO5 and a molecular weight of 505.79 g/mol. Its IUPAC name is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate
PubChem CID78237913
Molecular FormulaC24H22BrClO5
Molecular Weight505.79 g/mol
Exact Mass504.03
IUPAC Name[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate
SMILESCc1cc(OC2=COC3CC(OC(=O)c4ccccc4Br)CCC3C2=O)cc(C)c1Cl
InChIInChI=1S/C24H22BrClO5/c1-13-9-16(10-14(2)22(13)26)30-21-12-29-20-11-15(7-8-18(20)23(21)27)31-24(28)17-5-3-4-6-19(17)25/h3-6,9-10,12,15,18,20H,7-8,11H2,1-2H3
InChIKeyXNNIUWLWYIKNCX-UHFFFAOYSA-N
XLogP5.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.79
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate?
The IUPAC name of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate (CID 78237913) is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate.
What is the SMILES notation for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate?
The canonical SMILES for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate is Cc1cc(OC2=COC3CC(OC(=O)c4ccccc4Br)CCC3C2=O)cc(C)c1Cl.
What is the InChIKey of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate?
The InChIKey is XNNIUWLWYIKNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClO5/c1-13-9-16(10-14(2)22(13)26)30-21-12-29-20-11-15(7-8-18(20)23(21)27)31-24(28)17-5-3-4-6-19(17)25/h3-6,9-10,12,15,18,20H,7-8,11H2,1-2H3.
What are the key properties of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate?
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate has a molecular weight of 505.79 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate is sourced from PubChem (CID 78237913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).