methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate

C50H44F2N4O6 — CID 91592350

IUPACmethyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate
SMILESCOC(=O)CC(OC(=O)CCc1ccc(OCCc2ccccc2F)c(-c2ccc3c(cnn3C)c2)c1)c1ccc(OCCc2ccccc2F)c(-c2ccc3[nH]ncc3c2)c1
InChIInChI=1S/C50H44F2N4O6/c1-56-45-17-14-36(27-39(45)31-54-56)40-25-32(11-18-46(40)60-23-21-33-7-3-5-9-42(33)51)12-20-49(57)62-48(29-50(58)59-2)37-15-19-47(61-24-22-34-8-4-6-10-43(34)52)41(28-37)35-13-16-44-38(26-35)30-53-55-44/h3-11,13-19,25-28,30-31,48H,12,20-24,29H2,1-2H3,(H,53,55)
InChIKeyKLVPZELPUYFNLQ-UHFFFAOYSA-N
MW834.92 g/mol
LogP10.09
Rot. Bonds17

About methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate

methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate (PubChem CID 91592350) has the molecular formula C50H44F2N4O6 and a molecular weight of 834.92 g/mol. Its IUPAC name is methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate
PubChem CID91592350
Molecular FormulaC50H44F2N4O6
Molecular Weight834.92 g/mol
Exact Mass834.32
IUPAC Namemethyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate
SMILESCOC(=O)CC(OC(=O)CCc1ccc(OCCc2ccccc2F)c(-c2ccc3c(cnn3C)c2)c1)c1ccc(OCCc2ccccc2F)c(-c2ccc3[nH]ncc3c2)c1
InChIInChI=1S/C50H44F2N4O6/c1-56-45-17-14-36(27-39(45)31-54-56)40-25-32(11-18-46(40)60-23-21-33-7-3-5-9-42(33)51)12-20-49(57)62-48(29-50(58)59-2)37-15-19-47(61-24-22-34-8-4-6-10-43(34)52)41(28-37)35-13-16-44-38(26-35)30-53-55-44/h3-11,13-19,25-28,30-31,48H,12,20-24,29H2,1-2H3,(H,53,55)
InChIKeyKLVPZELPUYFNLQ-UHFFFAOYSA-N
XLogP10.09
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.92
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate with MolForge

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Related Compounds

3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
CID 22558653
3-[4-[2-(2-chlorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoic acid
CID 22558732
3-[3-(1-ethylindazol-5-yl)-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoic acid
CID 22558905
methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1H-indazol-5-yl)phenyl]propanoate
CID 22559222
3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid
CID 10126771
methyl 3-[4-[(2-fluorophenyl)methoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 10287758
3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid
CID 22559270
methyl 3-[4-cyclopentyloxy-3-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate
CID 68745059
methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1H-indol-5-yl)phenyl]propanoate
CID 22559002
3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid
CID 68828710
3-[4-(cyclopentylmethoxy)-3-(1H-indazol-5-yl)phenyl]propanoic acid
CID 22558968
methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 86640867

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate?
The IUPAC name of methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate (CID 91592350) is methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate?
The canonical SMILES for methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate is COC(=O)CC(OC(=O)CCc1ccc(OCCc2ccccc2F)c(-c2ccc3c(cnn3C)c2)c1)c1ccc(OCCc2ccccc2F)c(-c2ccc3[nH]ncc3c2)c1.
What is the InChIKey of methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate?
The InChIKey is KLVPZELPUYFNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44F2N4O6/c1-56-45-17-14-36(27-39(45)31-54-56)40-25-32(11-18-46(40)60-23-21-33-7-3-5-9-42(33)51)12-20-49(57)62-48(29-50(58)59-2)37-15-19-47(61-24-22-34-8-4-6-10-43(34)52)41(28-37)35-13-16-44-38(26-35)30-53-55-44/h3-11,13-19,25-28,30-31,48H,12,20-24,29H2,1-2H3,(H,53,55).
What are the key properties of methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate?
methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate has a molecular weight of 834.92 g/mol, XLogP of 10.09, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate is sourced from PubChem (CID 91592350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).