1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene

C25H27NO8 — CID 11662781

IUPAC1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene
SMILESCOc1cc(OC)c(C(c2ccc([N+](=O)[O-])cc2)c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C25H27NO8/c1-29-17-11-19(31-3)24(20(12-17)32-4)23(15-7-9-16(10-8-15)26(27)28)25-21(33-5)13-18(30-2)14-22(25)34-6/h7-14,23H,1-6H3
InChIKeyXIWVKYWXKOWCFS-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.83
Rot. Bonds10

About 1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene

1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene (PubChem CID 11662781) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene
PubChem CID11662781
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Name1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene
SMILESCOc1cc(OC)c(C(c2ccc([N+](=O)[O-])cc2)c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C25H27NO8/c1-29-17-11-19(31-3)24(20(12-17)32-4)23(15-7-9-16(10-8-15)26(27)28)25-21(33-5)13-18(30-2)14-22(25)34-6/h7-14,23H,1-6H3
InChIKeyXIWVKYWXKOWCFS-UHFFFAOYSA-N
XLogP4.83
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71480758
2-[(4-bromophenyl)-(2,4,6-trimethoxyphenyl)methyl]-1,3,5-trimethoxybenzene
CID 56602246
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene
CID 142801189
2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol
CID 10721199

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene?
The IUPAC name of 1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene (CID 11662781) is 1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene?
The canonical SMILES for 1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene is COc1cc(OC)c(C(c2ccc([N+](=O)[O-])cc2)c2c(OC)cc(OC)cc2OC)c(OC)c1.
What is the InChIKey of 1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene?
The InChIKey is XIWVKYWXKOWCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO8/c1-29-17-11-19(31-3)24(20(12-17)32-4)23(15-7-9-16(10-8-15)26(27)28)25-21(33-5)13-18(30-2)14-22(25)34-6/h7-14,23H,1-6H3.
What are the key properties of 1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene?
1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene has a molecular weight of 469.49 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene is sourced from PubChem (CID 11662781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).