dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C24H30Cl4O4S — CID 123734924

IUPACdichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCc1cc(Cl)cc(OC[C@@H]2C(CCCc3ccc(C(=O)OC)s3)[C@H](Cl)C[C@H]2O)c1.ClCCl
InChIInChI=1S/C23H28Cl2O4S.CH2Cl2/c1-3-14-9-15(24)11-16(10-14)29-13-19-18(20(25)12-21(19)26)6-4-5-17-7-8-22(30-17)23(27)28-2;2-1-3/h7-11,18-21,26H,3-6,12-13H2,1-2H3;1H2/t18?,19-,20-,21-;/m1./s1
InChIKeyWRMIDWSRFNBQNN-GMDZUZHCSA-N
MW556.38 g/mol
LogP7.18
Rot. Bonds9

About dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 123734924) has the molecular formula C24H30Cl4O4S and a molecular weight of 556.38 g/mol. Its IUPAC name is dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namedichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID123734924
Molecular FormulaC24H30Cl4O4S
Molecular Weight556.38 g/mol
Exact Mass554.06
IUPAC Namedichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCc1cc(Cl)cc(OC[C@@H]2C(CCCc3ccc(C(=O)OC)s3)[C@H](Cl)C[C@H]2O)c1.ClCCl
InChIInChI=1S/C23H28Cl2O4S.CH2Cl2/c1-3-14-9-15(24)11-16(10-14)29-13-19-18(20(25)12-21(19)26)6-4-5-17-7-8-22(30-17)23(27)28-2;2-1-3/h7-11,18-21,26H,3-6,12-13H2,1-2H3;1H2/t18?,19-,20-,21-;/m1./s1
InChIKeyWRMIDWSRFNBQNN-GMDZUZHCSA-N
XLogP7.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.38
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 123734924) is dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is CCc1cc(Cl)cc(OC[C@@H]2C(CCCc3ccc(C(=O)OC)s3)[C@H](Cl)C[C@H]2O)c1.ClCCl.
What is the InChIKey of dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is WRMIDWSRFNBQNN-GMDZUZHCSA-N. The full InChI is InChI=1S/C23H28Cl2O4S.CH2Cl2/c1-3-14-9-15(24)11-16(10-14)29-13-19-18(20(25)12-21(19)26)6-4-5-17-7-8-22(30-17)23(27)28-2;2-1-3/h7-11,18-21,26H,3-6,12-13H2,1-2H3;1H2/t18?,19-,20-,21-;/m1./s1.
What are the key properties of dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 556.38 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 123734924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).