2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene

C34H26F3NO5 — CID 54336999

IUPAC2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene
SMILESCOc1ccc(-c2c(C(F)(F)F)cc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3OC)c2-c2cccc(OC)c2)cc1
InChIInChI=1S/C34H26F3NO5/c1-41-25-17-13-22(14-18-25)31-29(34(35,36)37)20-28(21-11-15-24(16-12-21)38(39)40)33(27-9-4-5-10-30(27)43-3)32(31)23-7-6-8-26(19-23)42-2/h4-20H,1-3H3
InChIKeySUUJBSDMMONLNZ-UHFFFAOYSA-N
MW585.58 g/mol
LogP9.31
Rot. Bonds8

About 2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene

2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene (PubChem CID 54336999) has the molecular formula C34H26F3NO5 and a molecular weight of 585.58 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene
PubChem CID54336999
Molecular FormulaC34H26F3NO5
Molecular Weight585.58 g/mol
Exact Mass585.18
IUPAC Name2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene
SMILESCOc1ccc(-c2c(C(F)(F)F)cc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3OC)c2-c2cccc(OC)c2)cc1
InChIInChI=1S/C34H26F3NO5/c1-41-25-17-13-22(14-18-25)31-29(34(35,36)37)20-28(21-11-15-24(16-12-21)38(39)40)33(27-9-4-5-10-30(27)43-3)32(31)23-7-6-8-26(19-23)42-2/h4-20H,1-3H3
InChIKeySUUJBSDMMONLNZ-UHFFFAOYSA-N
XLogP9.31
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene?
The IUPAC name of 2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene (CID 54336999) is 2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene is COc1ccc(-c2c(C(F)(F)F)cc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3OC)c2-c2cccc(OC)c2)cc1.
What is the InChIKey of 2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene?
The InChIKey is SUUJBSDMMONLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3NO5/c1-41-25-17-13-22(14-18-25)31-29(34(35,36)37)20-28(21-11-15-24(16-12-21)38(39)40)33(27-9-4-5-10-30(27)43-3)32(31)23-7-6-8-26(19-23)42-2/h4-20H,1-3H3.
What are the key properties of 2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene?
2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene has a molecular weight of 585.58 g/mol, XLogP of 9.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 54336999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).