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

C22H21ClO5S — CID 78222389

IUPAC[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
SMILESCc1cc(OC2=COC3CC(OC(=O)c4cccs4)CCC3C2=O)cc(C)c1Cl
InChIInChI=1S/C22H21ClO5S/c1-12-8-15(9-13(2)20(12)23)27-18-11-26-17-10-14(5-6-16(17)21(18)24)28-22(25)19-4-3-7-29-19/h3-4,7-9,11,14,16-17H,5-6,10H2,1-2H3
InChIKeyZWUHYTMQNDRCAK-UHFFFAOYSA-N
MW432.93 g/mol
LogP5.23
Rot. Bonds4

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

[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate (PubChem CID 78222389) has the molecular formula C22H21ClO5S and a molecular weight of 432.93 g/mol. Its IUPAC name is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
PubChem CID78222389
Molecular FormulaC22H21ClO5S
Molecular Weight432.93 g/mol
Exact Mass432.08
IUPAC Name[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
SMILESCc1cc(OC2=COC3CC(OC(=O)c4cccs4)CCC3C2=O)cc(C)c1Cl
InChIInChI=1S/C22H21ClO5S/c1-12-8-15(9-13(2)20(12)23)27-18-11-26-17-10-14(5-6-16(17)21(18)24)28-22(25)19-4-3-7-29-19/h3-4,7-9,11,14,16-17H,5-6,10H2,1-2H3
InChIKeyZWUHYTMQNDRCAK-UHFFFAOYSA-N
XLogP5.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.93
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate with MolForge

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Related Compounds

[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate
CID 78237913
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate
CID 78222356
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
CID 78222071
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
CID 78236551
[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-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate
CID 78238758
ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate
CID 78237666
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78222276
[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate
CID 78293244
(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
CID 718567
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate
CID 78222350

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] thiophene-2-carboxylate?
The IUPAC name of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate (CID 78222389) is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate is Cc1cc(OC2=COC3CC(OC(=O)c4cccs4)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] thiophene-2-carboxylate?
The InChIKey is ZWUHYTMQNDRCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO5S/c1-12-8-15(9-13(2)20(12)23)27-18-11-26-17-10-14(5-6-16(17)21(18)24)28-22(25)19-4-3-7-29-19/h3-4,7-9,11,14,16-17H,5-6,10H2,1-2H3.
What are the key properties of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate?
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate has a molecular weight of 432.93 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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] thiophene-2-carboxylate is sourced from PubChem (CID 78222389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).