2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene

C38H42N2O6 — CID 139641828

IUPAC2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene
SMILESCc1cc(C2(C)CCC(C(C)(C)c3ccc(Oc4ccc([N+](=O)[O-])c(C)c4)c(C)c3)CC2)ccc1Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C38H42N2O6/c1-24-22-31(10-12-33(24)39(41)42)45-35-14-8-29(20-26(35)3)37(5,6)28-16-18-38(7,19-17-28)30-9-15-36(27(4)21-30)46-32-11-13-34(40(43)44)25(2)23-32/h8-15,20-23,28H,16-19H2,1-7H3
InChIKeyQPALBICLNHIURU-UHFFFAOYSA-N
MW622.76 g/mol
LogP10.75
Rot. Bonds9

About 2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene

2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene (PubChem CID 139641828) has the molecular formula C38H42N2O6 and a molecular weight of 622.76 g/mol. Its IUPAC name is 2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene.

Molecular Properties

Compound Name2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene
PubChem CID139641828
Molecular FormulaC38H42N2O6
Molecular Weight622.76 g/mol
Exact Mass622.30
IUPAC Name2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene
SMILESCc1cc(C2(C)CCC(C(C)(C)c3ccc(Oc4ccc([N+](=O)[O-])c(C)c4)c(C)c3)CC2)ccc1Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C38H42N2O6/c1-24-22-31(10-12-33(24)39(41)42)45-35-14-8-29(20-26(35)3)37(5,6)28-16-18-38(7,19-17-28)30-9-15-36(27(4)21-30)46-32-11-13-34(40(43)44)25(2)23-32/h8-15,20-23,28H,16-19H2,1-7H3
InChIKeyQPALBICLNHIURU-UHFFFAOYSA-N
XLogP10.75
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 510.75
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 2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene?
The IUPAC name of 2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene (CID 139641828) is 2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene.
What is the SMILES notation for 2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene?
The canonical SMILES for 2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene is Cc1cc(C2(C)CCC(C(C)(C)c3ccc(Oc4ccc([N+](=O)[O-])c(C)c4)c(C)c3)CC2)ccc1Oc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene?
The InChIKey is QPALBICLNHIURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O6/c1-24-22-31(10-12-33(24)39(41)42)45-35-14-8-29(20-26(35)3)37(5,6)28-16-18-38(7,19-17-28)30-9-15-36(27(4)21-30)46-32-11-13-34(40(43)44)25(2)23-32/h8-15,20-23,28H,16-19H2,1-7H3.
What are the key properties of 2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene?
2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene has a molecular weight of 622.76 g/mol, XLogP of 10.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene is sourced from PubChem (CID 139641828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).