(4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C34H38FNO6S — CID 139339460

IUPAC(4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CC2CN(C(=O)Oc3ccc(F)cc3)CC2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H38FNO6S/c1-7-40-32(38)34(4,5)42-31-21(2)16-23(17-22(31)3)18-25-19-36(33(39)41-27-12-10-26(35)11-13-27)20-29(25)30(37)24-8-14-28(43-6)15-9-24/h8-17,25,29H,7,18-20H2,1-6H3
InChIKeyYEEZMXOFWTTWFH-UHFFFAOYSA-N
MW607.74 g/mol
LogP7.06
Rot. Bonds10

About (4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

(4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 139339460) has the molecular formula C34H38FNO6S and a molecular weight of 607.74 g/mol. Its IUPAC name is (4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID139339460
Molecular FormulaC34H38FNO6S
Molecular Weight607.74 g/mol
Exact Mass607.24
IUPAC Name(4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CC2CN(C(=O)Oc3ccc(F)cc3)CC2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H38FNO6S/c1-7-40-32(38)34(4,5)42-31-21(2)16-23(17-22(31)3)18-25-19-36(33(39)41-27-12-10-26(35)11-13-27)20-29(25)30(37)24-8-14-28(43-6)15-9-24/h8-17,25,29H,7,18-20H2,1-6H3
InChIKeyYEEZMXOFWTTWFH-UHFFFAOYSA-N
XLogP7.06
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 139339460) is (4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CCOC(=O)C(C)(C)Oc1c(C)cc(CC2CN(C(=O)Oc3ccc(F)cc3)CC2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of (4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is YEEZMXOFWTTWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FNO6S/c1-7-40-32(38)34(4,5)42-31-21(2)16-23(17-22(31)3)18-25-19-36(33(39)41-27-12-10-26(35)11-13-27)20-29(25)30(37)24-8-14-28(43-6)15-9-24/h8-17,25,29H,7,18-20H2,1-6H3.
What are the key properties of (4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
(4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 607.74 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139339460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).