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

C24H22Cl2O5 — CID 78237885

IUPAC[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate
SMILESCCc1ccc(OC2=COC3CC(OC(=O)c4ccc(Cl)c(Cl)c4)CCC3C2=O)cc1
InChIInChI=1S/C24H22Cl2O5/c1-2-14-3-6-16(7-4-14)30-22-13-29-21-12-17(8-9-18(21)23(22)27)31-24(28)15-5-10-19(25)20(26)11-15/h3-7,10-11,13,17-18,21H,2,8-9,12H2,1H3
InChIKeyDUCOPBGRLRSCLB-UHFFFAOYSA-N
MW461.34 g/mol
LogP5.77
Rot. Bonds5

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

[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate (PubChem CID 78237885) has the molecular formula C24H22Cl2O5 and a molecular weight of 461.34 g/mol. Its IUPAC name is [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate
PubChem CID78237885
Molecular FormulaC24H22Cl2O5
Molecular Weight461.34 g/mol
Exact Mass460.08
IUPAC Name[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate
SMILESCCc1ccc(OC2=COC3CC(OC(=O)c4ccc(Cl)c(Cl)c4)CCC3C2=O)cc1
InChIInChI=1S/C24H22Cl2O5/c1-2-14-3-6-16(7-4-14)30-22-13-29-21-12-17(8-9-18(21)23(22)27)31-24(28)15-5-10-19(25)20(26)11-15/h3-7,10-11,13,17-18,21H,2,8-9,12H2,1H3
InChIKeyDUCOPBGRLRSCLB-UHFFFAOYSA-N
XLogP5.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.34
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate with MolForge

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Related Compounds

[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
CID 78204442
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
CID 78222071
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236563
[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate
CID 78237628
[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate
CID 78238758
propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
CID 78222364
3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237826
[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate
CID 78221899
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate
CID 78293264
(3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate
CID 78222250
propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate
CID 78246522
ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate
CID 78237666

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate?
The IUPAC name of [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate (CID 78237885) is [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate.
What is the SMILES notation for [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate?
The canonical SMILES for [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate is CCc1ccc(OC2=COC3CC(OC(=O)c4ccc(Cl)c(Cl)c4)CCC3C2=O)cc1.
What is the InChIKey of [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate?
The InChIKey is DUCOPBGRLRSCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2O5/c1-2-14-3-6-16(7-4-14)30-22-13-29-21-12-17(8-9-18(21)23(22)27)31-24(28)15-5-10-19(25)20(26)11-15/h3-7,10-11,13,17-18,21H,2,8-9,12H2,1H3.
What are the key properties of [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate?
[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate has a molecular weight of 461.34 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate is sourced from PubChem (CID 78237885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).