propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate

C42H39NO6S — CID 51357786

IUPACpropan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate
SMILESCOc1ccc2ccccc2c1-c1c(C)c2c(c(-c3c(OC)ccc4ccccc34)c1C(=O)OC(C)C)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C42H39NO6S/c1-25(2)49-42(44)41-37(38-31-13-9-7-11-28(31)17-21-35(38)47-5)27(4)33-23-43(50(45,46)30-19-15-26(3)16-20-30)24-34(33)40(41)39-32-14-10-8-12-29(32)18-22-36(39)48-6/h7-22,25H,23-24H2,1-6H3
InChIKeyWMBXPYUCVCLIIU-UHFFFAOYSA-N
MW685.84 g/mol
LogP9.23
Rot. Bonds8

About propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate

propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate (PubChem CID 51357786) has the molecular formula C42H39NO6S and a molecular weight of 685.84 g/mol. Its IUPAC name is propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate
PubChem CID51357786
Molecular FormulaC42H39NO6S
Molecular Weight685.84 g/mol
Exact Mass685.25
IUPAC Namepropan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate
SMILESCOc1ccc2ccccc2c1-c1c(C)c2c(c(-c3c(OC)ccc4ccccc34)c1C(=O)OC(C)C)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C42H39NO6S/c1-25(2)49-42(44)41-37(38-31-13-9-7-11-28(31)17-21-35(38)47-5)27(4)33-23-43(50(45,46)30-19-15-26(3)16-20-30)24-34(33)40(41)39-32-14-10-8-12-29(32)18-22-36(39)48-6/h7-22,25H,23-24H2,1-6H3
InChIKeyWMBXPYUCVCLIIU-UHFFFAOYSA-N
XLogP9.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.84
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate (CID 51357786) is propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate is COc1ccc2ccccc2c1-c1c(C)c2c(c(-c3c(OC)ccc4ccccc34)c1C(=O)OC(C)C)CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is WMBXPYUCVCLIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NO6S/c1-25(2)49-42(44)41-37(38-31-13-9-7-11-28(31)17-21-35(38)47-5)27(4)33-23-43(50(45,46)30-19-15-26(3)16-20-30)24-34(33)40(41)39-32-14-10-8-12-29(32)18-22-36(39)48-6/h7-22,25H,23-24H2,1-6H3.
What are the key properties of propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate?
propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 685.84 g/mol, XLogP of 9.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 51357786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).