ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate

C43H57IO6S — CID 158833893

IUPACethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1ccc(-c2ccc(SC)cc2)c(OCC2CC2)c1.CCOC(=O)C(CC(C)C)c1ccc(I)c(OCC2CC2)c1
InChIInChI=1S/C25H32O3S.C18H25IO3/c1-5-27-25(26)23(14-17(2)3)20-10-13-22(19-8-11-21(29-4)12-9-19)24(15-20)28-16-18-6-7-18;1-4-21-18(20)15(9-12(2)3)14-7-8-16(19)17(10-14)22-11-13-5-6-13/h8-13,15,17-18,23H,5-7,14,16H2,1-4H3;7-8,10,12-13,15H,4-6,9,11H2,1-3H3
InChIKeyIXJSMQIMSBIVEJ-UHFFFAOYSA-N
MW828.89 g/mol
LogP11.33
Rot. Bonds18

About ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate

ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate (PubChem CID 158833893) has the molecular formula C43H57IO6S and a molecular weight of 828.89 g/mol. Its IUPAC name is ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate
PubChem CID158833893
Molecular FormulaC43H57IO6S
Molecular Weight828.89 g/mol
Exact Mass828.29
IUPAC Nameethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1ccc(-c2ccc(SC)cc2)c(OCC2CC2)c1.CCOC(=O)C(CC(C)C)c1ccc(I)c(OCC2CC2)c1
InChIInChI=1S/C25H32O3S.C18H25IO3/c1-5-27-25(26)23(14-17(2)3)20-10-13-22(19-8-11-21(29-4)12-9-19)24(15-20)28-16-18-6-7-18;1-4-21-18(20)15(9-12(2)3)14-7-8-16(19)17(10-14)22-11-13-5-6-13/h8-13,15,17-18,23H,5-7,14,16H2,1-4H3;7-8,10,12-13,15H,4-6,9,11H2,1-3H3
InChIKeyIXJSMQIMSBIVEJ-UHFFFAOYSA-N
XLogP11.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.89
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate (CID 158833893) is ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)c1ccc(-c2ccc(SC)cc2)c(OCC2CC2)c1.CCOC(=O)C(CC(C)C)c1ccc(I)c(OCC2CC2)c1.
What is the InChIKey of ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate?
The InChIKey is IXJSMQIMSBIVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3S.C18H25IO3/c1-5-27-25(26)23(14-17(2)3)20-10-13-22(19-8-11-21(29-4)12-9-19)24(15-20)28-16-18-6-7-18;1-4-21-18(20)15(9-12(2)3)14-7-8-16(19)17(10-14)22-11-13-5-6-13/h8-13,15,17-18,23H,5-7,14,16H2,1-4H3;7-8,10,12-13,15H,4-6,9,11H2,1-3H3.
What are the key properties of ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate?
ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate has a molecular weight of 828.89 g/mol, XLogP of 11.33, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate is sourced from PubChem (CID 158833893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).