bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate

C29H24N2O9 — CID 22729889

IUPACbis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
SMILESCOc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H24N2O9/c1-37-25-9-3-19(4-10-25)15-21-17-23(30(33)34)7-13-27(21)39-29(32)40-28-14-8-24(31(35)36)18-22(28)16-20-5-11-26(38-2)12-6-20/h3-14,17-18H,15-16H2,1-2H3
InChIKeyHLTHOLJSSYQXRG-UHFFFAOYSA-N
MW544.52 g/mol
LogP6.28
Rot. Bonds10

About bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate

bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate (PubChem CID 22729889) has the molecular formula C29H24N2O9 and a molecular weight of 544.52 g/mol. Its IUPAC name is bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
PubChem CID22729889
Molecular FormulaC29H24N2O9
Molecular Weight544.52 g/mol
Exact Mass544.15
IUPAC Namebis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
SMILESCOc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H24N2O9/c1-37-25-9-3-19(4-10-25)15-21-17-23(30(33)34)7-13-27(21)39-29(32)40-28-14-8-24(31(35)36)18-22(28)16-20-5-11-26(38-2)12-6-20/h3-14,17-18H,15-16H2,1-2H3
InChIKeyHLTHOLJSSYQXRG-UHFFFAOYSA-N
XLogP6.28
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.52
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
CID 141265764
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 125470549
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole
CID 122401185
[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate
CID 54424395
(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate
CID 8908166
[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate
CID 15536459
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484

Frequently Asked Questions

What is the IUPAC name of bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate (CID 22729889) is bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate is COc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate?
The InChIKey is HLTHOLJSSYQXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O9/c1-37-25-9-3-19(4-10-25)15-21-17-23(30(33)34)7-13-27(21)39-29(32)40-28-14-8-24(31(35)36)18-22(28)16-20-5-11-26(38-2)12-6-20/h3-14,17-18H,15-16H2,1-2H3.
What are the key properties of bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate?
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate has a molecular weight of 544.52 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate is sourced from PubChem (CID 22729889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).