5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

C32H36NO6PS — CID 59216886

IUPAC5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCCOP(=O)(OCC)c1c(C)c2c(c(C)c1-c1c(OC)ccc3ccccc13)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C32H36NO6PS/c1-7-38-40(34,39-8-2)32-23(5)28-20-33(41(35,36)25-16-13-21(3)14-17-25)19-27(28)22(4)30(32)31-26-12-10-9-11-24(26)15-18-29(31)37-6/h9-18H,7-8,19-20H2,1-6H3
InChIKeyDQKCNSMTFUJZSL-UHFFFAOYSA-N
MW593.68 g/mol
LogP7.04
Rot. Bonds9

About 5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (PubChem CID 59216886) has the molecular formula C32H36NO6PS and a molecular weight of 593.68 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
PubChem CID59216886
Molecular FormulaC32H36NO6PS
Molecular Weight593.68 g/mol
Exact Mass593.20
IUPAC Name5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCCOP(=O)(OCC)c1c(C)c2c(c(C)c1-c1c(OC)ccc3ccccc13)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C32H36NO6PS/c1-7-38-40(34,39-8-2)32-23(5)28-20-33(41(35,36)25-16-13-21(3)14-17-25)19-27(28)22(4)30(32)31-26-12-10-9-11-24(26)15-18-29(31)37-6/h9-18H,7-8,19-20H2,1-6H3
InChIKeyDQKCNSMTFUJZSL-UHFFFAOYSA-N
XLogP7.04
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (CID 59216886) is 5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is CCOP(=O)(OCC)c1c(C)c2c(c(C)c1-c1c(OC)ccc3ccccc13)CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is DQKCNSMTFUJZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36NO6PS/c1-7-38-40(34,39-8-2)32-23(5)28-20-33(41(35,36)25-16-13-21(3)14-17-25)19-27(28)22(4)30(32)31-26-12-10-9-11-24(26)15-18-29(31)37-6/h9-18H,7-8,19-20H2,1-6H3.
What are the key properties of 5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 593.68 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-6-(2-methoxynaphthalen-1-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 59216886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).