2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid

C38H34N2O7S — CID 161234578

IUPAC2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
SMILESCOc1ccc(Oc2cccc(Oc3ccc(C(C)(C)c4ccc(Oc5cccc(C)c5C#N)cc4)cc3)c2C#N)cc1.CS(=O)(=O)O
InChIInChI=1S/C37H30N2O4.CH4O3S/c1-25-7-5-8-34(32(25)23-38)41-29-15-11-26(12-16-29)37(2,3)27-13-17-30(18-14-27)42-35-9-6-10-36(33(35)24-39)43-31-21-19-28(40-4)20-22-31;1-5(2,3)4/h5-22H,1-4H3;1H3,(H,2,3,4)
InChIKeyLBWSDKXJPWXZHI-UHFFFAOYSA-N
MW662.76 g/mol
LogP8.95
Rot. Bonds9

About 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid

2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid (PubChem CID 161234578) has the molecular formula C38H34N2O7S and a molecular weight of 662.76 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
PubChem CID161234578
Molecular FormulaC38H34N2O7S
Molecular Weight662.76 g/mol
Exact Mass662.21
IUPAC Name2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
SMILESCOc1ccc(Oc2cccc(Oc3ccc(C(C)(C)c4ccc(Oc5cccc(C)c5C#N)cc4)cc3)c2C#N)cc1.CS(=O)(=O)O
InChIInChI=1S/C37H30N2O4.CH4O3S/c1-25-7-5-8-34(32(25)23-38)41-29-15-11-26(12-16-29)37(2,3)27-13-17-30(18-14-27)42-35-9-6-10-36(33(35)24-39)43-31-21-19-28(40-4)20-22-31;1-5(2,3)4/h5-22H,1-4H3;1H3,(H,2,3,4)
InChIKeyLBWSDKXJPWXZHI-UHFFFAOYSA-N
XLogP8.95
TPSA138.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile
CID 170296414
2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile
CID 59383233
ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile
CID 160793966
2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
CID 90191690
2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
CID 155642413
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile
CID 145044882
N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
CID 3765000
2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
CID 91578378
[4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate
CID 70429042
methane;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 161249508
5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
CID 118444014

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid?
The IUPAC name of 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid (CID 161234578) is 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid.
What is the SMILES notation for 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid?
The canonical SMILES for 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid is COc1ccc(Oc2cccc(Oc3ccc(C(C)(C)c4ccc(Oc5cccc(C)c5C#N)cc4)cc3)c2C#N)cc1.CS(=O)(=O)O.
What is the InChIKey of 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid?
The InChIKey is LBWSDKXJPWXZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O4.CH4O3S/c1-25-7-5-8-34(32(25)23-38)41-29-15-11-26(12-16-29)37(2,3)27-13-17-30(18-14-27)42-35-9-6-10-36(33(35)24-39)43-31-21-19-28(40-4)20-22-31;1-5(2,3)4/h5-22H,1-4H3;1H3,(H,2,3,4).
What are the key properties of 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid?
2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid has a molecular weight of 662.76 g/mol, XLogP of 8.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid is sourced from PubChem (CID 161234578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).