2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile

C30H28N2O4S2 — CID 59896981

IUPAC2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile
SMILESCC(C)(C#N)c1cc(-c2cccc(/C=C(/CS(C)(=O)=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C30H28N2O4S2/c1-30(2,20-31)26-17-24-9-6-14-32-29(24)28(18-26)23-8-5-7-21(15-23)16-25(19-37(3,33)34)22-10-12-27(13-11-22)38(4,35)36/h5-18H,19H2,1-4H3/b25-16-
InChIKeyNUGPYQRCBGVVDS-XYGWBWBKSA-N
MW544.70 g/mol
LogP5.69
Rot. Bonds7

About 2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile

2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile (PubChem CID 59896981) has the molecular formula C30H28N2O4S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile
PubChem CID59896981
Molecular FormulaC30H28N2O4S2
Molecular Weight544.70 g/mol
Exact Mass544.15
IUPAC Name2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile
SMILESCC(C)(C#N)c1cc(-c2cccc(/C=C(/CS(C)(=O)=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C30H28N2O4S2/c1-30(2,20-31)26-17-24-9-6-14-32-29(24)28(18-26)23-8-5-7-21(15-23)16-25(19-37(3,33)34)22-10-12-27(13-11-22)38(4,35)36/h5-18H,19H2,1-4H3/b25-16-
InChIKeyNUGPYQRCBGVVDS-XYGWBWBKSA-N
XLogP5.69
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile (CID 59896981) is 2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile is CC(C)(C#N)c1cc(-c2cccc(/C=C(/CS(C)(=O)=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of 2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile?
The InChIKey is NUGPYQRCBGVVDS-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H28N2O4S2/c1-30(2,20-31)26-17-24-9-6-14-32-29(24)28(18-26)23-8-5-7-21(15-23)16-25(19-37(3,33)34)22-10-12-27(13-11-22)38(4,35)36/h5-18H,19H2,1-4H3/b25-16-.
What are the key properties of 2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile?
2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile has a molecular weight of 544.70 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile is sourced from PubChem (CID 59896981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).