methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate

C38H39FO6S — CID 118654782

IUPACmethyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(c1ccc(F)cc1)c1ccc(OCc2ccc3c(c2)-c2ccc(COC4CCS(=O)(=O)CC4)cc2CCC3)cc1
InChIInChI=1S/C38H39FO6S/c1-43-38(40)23-36(29-8-12-32(39)13-9-29)30-10-14-33(15-11-30)44-25-27-5-7-28-3-2-4-31-21-26(6-16-35(31)37(28)22-27)24-45-34-17-19-46(41,42)20-18-34/h5-16,21-22,34,36H,2-4,17-20,23-25H2,1H3
InChIKeySPRMPYMELDLIMY-UHFFFAOYSA-N
MW642.79 g/mol
LogP7.35
Rot. Bonds10

About methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate

methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate (PubChem CID 118654782) has the molecular formula C38H39FO6S and a molecular weight of 642.79 g/mol. Its IUPAC name is methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate
PubChem CID118654782
Molecular FormulaC38H39FO6S
Molecular Weight642.79 g/mol
Exact Mass642.25
IUPAC Namemethyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(c1ccc(F)cc1)c1ccc(OCc2ccc3c(c2)-c2ccc(COC4CCS(=O)(=O)CC4)cc2CCC3)cc1
InChIInChI=1S/C38H39FO6S/c1-43-38(40)23-36(29-8-12-32(39)13-9-29)30-10-14-33(15-11-30)44-25-27-5-7-28-3-2-4-31-21-26(6-16-35(31)37(28)22-27)24-45-34-17-19-46(41,42)20-18-34/h5-16,21-22,34,36H,2-4,17-20,23-25H2,1H3
InChIKeySPRMPYMELDLIMY-UHFFFAOYSA-N
XLogP7.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate with MolForge

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Related Compounds

3-[4-[[3-[4-(1,1-Dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 11203294
3-[4-({4'-[2-(Ethylsulfonyl)ethoxy]-2',6'-dimethylbiphenyl-3-yl}methoxy)-2-fluorophenyl]propanoic acid
CID 11226058
3-[2-Fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 11398822
3-[4-[[3-[2,6-Dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 145967748
[(1S)-1-naphthalen-2-ylethyl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145970235
2,2-Dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 172807686
4-[4-[2-[1,1-Bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319146
2-[2-[4-[4-(4-Fluorophenyl)phenoxy]phenyl]-1,1-dioxothian-2-yl]acetic acid
CID 53907961
Ethyl 3-[4-({4'-[2-(ethylsulfonyl)ethoxy]-2',6'-dimethylbiphenyl-3-yl}methoxy)-2-fluorophenyl]propanoate
CID 58903103
Ethyl 3-[4-({2',6'-dimethyl-4'-[(methylsulfonyl)oxy]biphenyl-3-yl}methoxy)-2-fluorophenyl]propanoate
CID 58903117
Ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate
CID 58903125
Ethyl 3-[2-fluoro-4-[[3-[2-[(4-fluorophenoxy)methyl]-4,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate
CID 58903132

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate (CID 118654782) is methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate is COC(=O)CC(c1ccc(F)cc1)c1ccc(OCc2ccc3c(c2)-c2ccc(COC4CCS(=O)(=O)CC4)cc2CCC3)cc1.
What is the InChIKey of methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate?
The InChIKey is SPRMPYMELDLIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FO6S/c1-43-38(40)23-36(29-8-12-32(39)13-9-29)30-10-14-33(15-11-30)44-25-27-5-7-28-3-2-4-31-21-26(6-16-35(31)37(28)22-27)24-45-34-17-19-46(41,42)20-18-34/h5-16,21-22,34,36H,2-4,17-20,23-25H2,1H3.
What are the key properties of methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate?
methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate has a molecular weight of 642.79 g/mol, XLogP of 7.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 118654782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).