methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate

C24H30ClNO4S — CID 58372745

IUPACmethyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)cc(Oc2ccc(NC(=O)C(C)(C)C)cc2CSC(C)C)c1
InChIInChI=1S/C24H30ClNO4S/c1-15(2)31-14-17-12-19(26-23(28)24(3,4)5)7-8-21(17)30-20-10-16(9-18(25)13-20)11-22(27)29-6/h7-10,12-13,15H,11,14H2,1-6H3,(H,26,28)
InChIKeyDQNDQZRHUYEGKW-UHFFFAOYSA-N
MW464.03 g/mol
LogP6.47
Rot. Bonds8

About methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate

methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate (PubChem CID 58372745) has the molecular formula C24H30ClNO4S and a molecular weight of 464.03 g/mol. Its IUPAC name is methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate
PubChem CID58372745
Molecular FormulaC24H30ClNO4S
Molecular Weight464.03 g/mol
Exact Mass463.16
IUPAC Namemethyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)cc(Oc2ccc(NC(=O)C(C)(C)C)cc2CSC(C)C)c1
InChIInChI=1S/C24H30ClNO4S/c1-15(2)31-14-17-12-19(26-23(28)24(3,4)5)7-8-21(17)30-20-10-16(9-18(25)13-20)11-22(27)29-6/h7-10,12-13,15H,11,14H2,1-6H3,(H,26,28)
InChIKeyDQNDQZRHUYEGKW-UHFFFAOYSA-N
XLogP6.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.03
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate (CID 58372745) is methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate is COC(=O)Cc1cc(Cl)cc(Oc2ccc(NC(=O)C(C)(C)C)cc2CSC(C)C)c1.
What is the InChIKey of methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate?
The InChIKey is DQNDQZRHUYEGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO4S/c1-15(2)31-14-17-12-19(26-23(28)24(3,4)5)7-8-21(17)30-20-10-16(9-18(25)13-20)11-22(27)29-6/h7-10,12-13,15H,11,14H2,1-6H3,(H,26,28).
What are the key properties of methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate?
methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate has a molecular weight of 464.03 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 58372745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).