bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate

C31H28N2O11 — CID 142685893

IUPACbis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
SMILESCOc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C31H28N2O11/c1-39-27-9-5-19(15-29(27)41-3)13-21-17-23(32(35)36)7-11-25(21)43-31(34)44-26-12-8-24(33(37)38)18-22(26)14-20-6-10-28(40-2)30(16-20)42-4/h5-12,15-18H,13-14H2,1-4H3
InChIKeyJOWLBFDZXMSCLN-UHFFFAOYSA-N
MW604.57 g/mol
LogP6.30
Rot. Bonds12

About bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate

bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate (PubChem CID 142685893) has the molecular formula C31H28N2O11 and a molecular weight of 604.57 g/mol. Its IUPAC name is bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
PubChem CID142685893
Molecular FormulaC31H28N2O11
Molecular Weight604.57 g/mol
Exact Mass604.17
IUPAC Namebis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
SMILESCOc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C31H28N2O11/c1-39-27-9-5-19(15-29(27)41-3)13-21-17-23(32(35)36)7-11-25(21)43-31(34)44-26-12-8-24(33(37)38)18-22(26)14-20-6-10-28(40-2)30(16-20)42-4/h5-12,15-18H,13-14H2,1-4H3
InChIKeyJOWLBFDZXMSCLN-UHFFFAOYSA-N
XLogP6.30
TPSA158.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
CID 141265764
2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 175211045
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 125470549
2-[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]acetic acid
CID 1209089
3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid
CID 88684809
2-(3,4-dimethoxyphenyl)-N'-(4-nitrophenyl)sulfonylacetohydrazide
CID 1009767
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate
CID 54424395
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765

Frequently Asked Questions

What is the IUPAC name of bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate (CID 142685893) is bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate is COc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate?
The InChIKey is JOWLBFDZXMSCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O11/c1-39-27-9-5-19(15-29(27)41-3)13-21-17-23(32(35)36)7-11-25(21)43-31(34)44-26-12-8-24(33(37)38)18-22(26)14-20-6-10-28(40-2)30(16-20)42-4/h5-12,15-18H,13-14H2,1-4H3.
What are the key properties of bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate?
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate has a molecular weight of 604.57 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate is sourced from PubChem (CID 142685893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).