4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane

C40H43NO4 — CID 70408985

IUPAC4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane
SMILESCCOCC.Cc1cc(O)ccc1CC(C)c1ccc(-c2ccc([N+](=O)[O-])cc2Cc2ccccc2)c(Cc2ccccc2)c1
InChIInChI=1S/C36H33NO3.C4H10O/c1-25(19-29-13-16-34(38)20-26(29)2)30-14-17-35(31(23-30)21-27-9-5-3-6-10-27)36-18-15-33(37(39)40)24-32(36)22-28-11-7-4-8-12-28;1-3-5-4-2/h3-18,20,23-25,38H,19,21-22H2,1-2H3;3-4H2,1-2H3
InChIKeyUXKAUXUTZIUGQZ-UHFFFAOYSA-N
MW601.79 g/mol
LogP9.85
Rot. Bonds11

About 4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane

4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane (PubChem CID 70408985) has the molecular formula C40H43NO4 and a molecular weight of 601.79 g/mol. Its IUPAC name is 4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane.

Molecular Properties

Compound Name4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane
PubChem CID70408985
Molecular FormulaC40H43NO4
Molecular Weight601.79 g/mol
Exact Mass601.32
IUPAC Name4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane
SMILESCCOCC.Cc1cc(O)ccc1CC(C)c1ccc(-c2ccc([N+](=O)[O-])cc2Cc2ccccc2)c(Cc2ccccc2)c1
InChIInChI=1S/C36H33NO3.C4H10O/c1-25(19-29-13-16-34(38)20-26(29)2)30-14-17-35(31(23-30)21-27-9-5-3-6-10-27)36-18-15-33(37(39)40)24-32(36)22-28-11-7-4-8-12-28;1-3-5-4-2/h3-18,20,23-25,38H,19,21-22H2,1-2H3;3-4H2,1-2H3
InChIKeyUXKAUXUTZIUGQZ-UHFFFAOYSA-N
XLogP9.85
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid
CID 153326234
4-nitro-1-[(4-nitro-2-phenylphenyl)methoxymethyl]-2-phenylbenzene
CID 88772999
3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide
CID 87022872
ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate
CID 141350352
3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol
CID 70408847
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
2-(bromomethyl)-4-nitro-1-phenylbenzene
CID 14317417
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane?
The IUPAC name of 4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane (CID 70408985) is 4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane.
What is the SMILES notation for 4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane?
The canonical SMILES for 4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane is CCOCC.Cc1cc(O)ccc1CC(C)c1ccc(-c2ccc([N+](=O)[O-])cc2Cc2ccccc2)c(Cc2ccccc2)c1.
What is the InChIKey of 4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane?
The InChIKey is UXKAUXUTZIUGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO3.C4H10O/c1-25(19-29-13-16-34(38)20-26(29)2)30-14-17-35(31(23-30)21-27-9-5-3-6-10-27)36-18-15-33(37(39)40)24-32(36)22-28-11-7-4-8-12-28;1-3-5-4-2/h3-18,20,23-25,38H,19,21-22H2,1-2H3;3-4H2,1-2H3.
What are the key properties of 4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane?
4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane has a molecular weight of 601.79 g/mol, XLogP of 9.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane is sourced from PubChem (CID 70408985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).