methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate

C25H22Cl2O3S — CID 20770784

IUPACmethyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(SCc3ccc(OCc4cc(Cl)ccc4Cl)cc3)cc2)CC1
InChIInChI=1S/C25H22Cl2O3S/c1-29-24(28)25(12-13-25)19-4-9-22(10-5-19)31-16-17-2-7-21(8-3-17)30-15-18-14-20(26)6-11-23(18)27/h2-11,14H,12-13,15-16H2,1H3
InChIKeyGMVFUXAJIVKIEB-UHFFFAOYSA-N
MW473.42 g/mol
LogP7.07
Rot. Bonds8

About methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 20770784) has the molecular formula C25H22Cl2O3S and a molecular weight of 473.42 g/mol. Its IUPAC name is methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate
PubChem CID20770784
Molecular FormulaC25H22Cl2O3S
Molecular Weight473.42 g/mol
Exact Mass472.07
IUPAC Namemethyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(SCc3ccc(OCc4cc(Cl)ccc4Cl)cc3)cc2)CC1
InChIInChI=1S/C25H22Cl2O3S/c1-29-24(28)25(12-13-25)19-4-9-22(10-5-19)31-16-17-2-7-21(8-3-17)30-15-18-14-20(26)6-11-23(18)27/h2-11,14H,12-13,15-16H2,1H3
InChIKeyGMVFUXAJIVKIEB-UHFFFAOYSA-N
XLogP7.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate (CID 20770784) is methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(SCc3ccc(OCc4cc(Cl)ccc4Cl)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is GMVFUXAJIVKIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2O3S/c1-29-24(28)25(12-13-25)19-4-9-22(10-5-19)31-16-17-2-7-21(8-3-17)30-15-18-14-20(26)6-11-23(18)27/h2-11,14H,12-13,15-16H2,1H3.
What are the key properties of methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 473.42 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[4-[(2,5-dichlorophenyl)methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 20770784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).