ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate

C35H46FNO7S — CID 23157362

IUPACethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NCc2ccc(OC(C)C)c(-c3c(C)cc(OCC4(O)CCS(O)(O)CC4)cc3C)c2)cc1F
InChIInChI=1S/C35H46FNO7S/c1-6-42-33(38)12-9-27-8-10-28(20-31(27)36)37-21-26-7-11-32(44-23(2)3)30(19-26)34-24(4)17-29(18-25(34)5)43-22-35(39)13-15-45(40,41)16-14-35/h7-8,10-11,17-20,23,37,39-41H,6,9,12-16,21-22H2,1-5H3
InChIKeyCMTQAODLJPELMA-UHFFFAOYSA-N
MW643.82 g/mol
LogP7.66
Rot. Bonds13

About ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate

ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate (PubChem CID 23157362) has the molecular formula C35H46FNO7S and a molecular weight of 643.82 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate
PubChem CID23157362
Molecular FormulaC35H46FNO7S
Molecular Weight643.82 g/mol
Exact Mass643.30
IUPAC Nameethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NCc2ccc(OC(C)C)c(-c3c(C)cc(OCC4(O)CCS(O)(O)CC4)cc3C)c2)cc1F
InChIInChI=1S/C35H46FNO7S/c1-6-42-33(38)12-9-27-8-10-28(20-31(27)36)37-21-26-7-11-32(44-23(2)3)30(19-26)34-24(4)17-29(18-25(34)5)43-22-35(39)13-15-45(40,41)16-14-35/h7-8,10-11,17-20,23,37,39-41H,6,9,12-16,21-22H2,1-5H3
InChIKeyCMTQAODLJPELMA-UHFFFAOYSA-N
XLogP7.66
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate (CID 23157362) is ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(NCc2ccc(OC(C)C)c(-c3c(C)cc(OCC4(O)CCS(O)(O)CC4)cc3C)c2)cc1F.
What is the InChIKey of ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate?
The InChIKey is CMTQAODLJPELMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FNO7S/c1-6-42-33(38)12-9-27-8-10-28(20-31(27)36)37-21-26-7-11-32(44-23(2)3)30(19-26)34-24(4)17-29(18-25(34)5)43-22-35(39)13-15-45(40,41)16-14-35/h7-8,10-11,17-20,23,37,39-41H,6,9,12-16,21-22H2,1-5H3.
What are the key properties of ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate?
ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate has a molecular weight of 643.82 g/mol, XLogP of 7.66, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 23157362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).