1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene

C34H34N2O6 — CID 139639943

IUPAC1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene
SMILESCC1(c2ccccc2Oc2ccc([N+](=O)[O-])cc2)CCC(C(C)(C)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C34H34N2O6/c1-33(2,24-8-14-28(15-9-24)41-29-16-10-26(11-17-29)35(37)38)25-20-22-34(3,23-21-25)31-6-4-5-7-32(31)42-30-18-12-27(13-19-30)36(39)40/h4-19,25H,20-23H2,1-3H3
InChIKeyZUAULNFTKUUDTL-UHFFFAOYSA-N
MW566.65 g/mol
LogP9.51
Rot. Bonds9

About 1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene

1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene (PubChem CID 139639943) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is 1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene.

Molecular Properties

Compound Name1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene
PubChem CID139639943
Molecular FormulaC34H34N2O6
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Name1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene
SMILESCC1(c2ccccc2Oc2ccc([N+](=O)[O-])cc2)CCC(C(C)(C)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C34H34N2O6/c1-33(2,24-8-14-28(15-9-24)41-29-16-10-26(11-17-29)35(37)38)25-20-22-34(3,23-21-25)31-6-4-5-7-32(31)42-30-18-12-27(13-19-30)36(39)40/h4-19,25H,20-23H2,1-3H3
InChIKeyZUAULNFTKUUDTL-UHFFFAOYSA-N
XLogP9.51
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene?
The IUPAC name of 1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene (CID 139639943) is 1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene.
What is the SMILES notation for 1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene?
The canonical SMILES for 1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene is CC1(c2ccccc2Oc2ccc([N+](=O)[O-])cc2)CCC(C(C)(C)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of 1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene?
The InChIKey is ZUAULNFTKUUDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-33(2,24-8-14-28(15-9-24)41-29-16-10-26(11-17-29)35(37)38)25-20-22-34(3,23-21-25)31-6-4-5-7-32(31)42-30-18-12-27(13-19-30)36(39)40/h4-19,25H,20-23H2,1-3H3.
What are the key properties of 1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene?
1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene has a molecular weight of 566.65 g/mol, XLogP of 9.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene is sourced from PubChem (CID 139639943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).