ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate

C26H33FO5S — CID 158673498

IUPACethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(CS(=O)(=O)C[C@H](C)c2ccc(F)c(OCC3CC3)c2)cc1
InChIInChI=1S/C26H33FO5S/c1-3-31-26(28)6-4-5-20-7-11-22(12-8-20)18-33(29,30)17-19(2)23-13-14-24(27)25(15-23)32-16-21-9-10-21/h7-8,11-15,19,21H,3-6,9-10,16-18H2,1-2H3/t19-/m0/s1
InChIKeyYBZBVAGWIBBXKF-IBGZPJMESA-N
MW476.61 g/mol
LogP5.22
Rot. Bonds13

About ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate

ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate (PubChem CID 158673498) has the molecular formula C26H33FO5S and a molecular weight of 476.61 g/mol. Its IUPAC name is ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate
PubChem CID158673498
Molecular FormulaC26H33FO5S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Nameethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(CS(=O)(=O)C[C@H](C)c2ccc(F)c(OCC3CC3)c2)cc1
InChIInChI=1S/C26H33FO5S/c1-3-31-26(28)6-4-5-20-7-11-22(12-8-20)18-33(29,30)17-19(2)23-13-14-24(27)25(15-23)32-16-21-9-10-21/h7-8,11-15,19,21H,3-6,9-10,16-18H2,1-2H3/t19-/m0/s1
InChIKeyYBZBVAGWIBBXKF-IBGZPJMESA-N
XLogP5.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate (CID 158673498) is ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate is CCOC(=O)CCCc1ccc(CS(=O)(=O)C[C@H](C)c2ccc(F)c(OCC3CC3)c2)cc1.
What is the InChIKey of ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate?
The InChIKey is YBZBVAGWIBBXKF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33FO5S/c1-3-31-26(28)6-4-5-20-7-11-22(12-8-20)18-33(29,30)17-19(2)23-13-14-24(27)25(15-23)32-16-21-9-10-21/h7-8,11-15,19,21H,3-6,9-10,16-18H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate?
ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate has a molecular weight of 476.61 g/mol, XLogP of 5.22, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate is sourced from PubChem (CID 158673498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).